cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride

C50H75ClN8O5 — CID 162080390

IUPACcis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride
SMILESCCOCC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CCOCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-n3ccnc3)cc2)C1.Cl.O=C(O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C25H36N4O2.C15H30N2O.C10H8N2O2.ClH/c1-2-31-18-20-6-5-14-28(16-20)17-22-7-3-4-8-24(22)27-25(30)21-9-11-23(12-10-21)29-15-13-26-19-29;1-2-18-12-13-6-5-9-17(10-13)11-14-7-3-4-8-15(14)16;13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12;/h9-13,15,19-20,22,24H,2-8,14,16-18H2,1H3,(H,27,30);13-15H,2-12,16H2,1H3;1-7H,(H,13,14);1H/t20?,22-,24+;13?,14-,15+;;/m00../s1
InChIKeyAWMZCQGXSSHKFT-CMYUVBQOSA-N
MW903.65 g/mol
LogP8.15
Rot. Bonds15

About cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride

cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride (PubChem CID 162080390) has the molecular formula C50H75ClN8O5 and a molecular weight of 903.65 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride
PubChem CID162080390
Molecular FormulaC50H75ClN8O5
Molecular Weight903.65 g/mol
Exact Mass902.55
IUPAC Namecis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride
SMILESCCOCC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CCOCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-n3ccnc3)cc2)C1.Cl.O=C(O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C25H36N4O2.C15H30N2O.C10H8N2O2.ClH/c1-2-31-18-20-6-5-14-28(16-20)17-22-7-3-4-8-24(22)27-25(30)21-9-11-23(12-10-21)29-15-13-26-19-29;1-2-18-12-13-6-5-9-17(10-13)11-14-7-3-4-8-15(14)16;13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12;/h9-13,15,19-20,22,24H,2-8,14,16-18H2,1H3,(H,27,30);13-15H,2-12,16H2,1H3;1-7H,(H,13,14);1H/t20?,22-,24+;13?,14-,15+;;/m00../s1
InChIKeyAWMZCQGXSSHKFT-CMYUVBQOSA-N
XLogP8.15
TPSA153.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.65
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride with MolForge

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Related Compounds

N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide
CID 59007499
cis-(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;4-imidazol-1-yl-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 157156643
tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride
CID 157423613
6-imidazol-1-yl-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 69039593
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride
CID 160559334
cis-(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]pyridine-3-carboxamide
CID 158320192
4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide
CID 59007507
4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 89323535
tert-butyl N-[(2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 143571096
cis-(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;4-methoxy-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 159696252
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 69089063
N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 69089206

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride?
The IUPAC name of cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride (CID 162080390) is cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride.
What is the SMILES notation for cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride?
The canonical SMILES for cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride is CCOCC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CCOCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-n3ccnc3)cc2)C1.Cl.O=C(O)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride?
The InChIKey is AWMZCQGXSSHKFT-CMYUVBQOSA-N. The full InChI is InChI=1S/C25H36N4O2.C15H30N2O.C10H8N2O2.ClH/c1-2-31-18-20-6-5-14-28(16-20)17-22-7-3-4-8-24(22)27-25(30)21-9-11-23(12-10-21)29-15-13-26-19-29;1-2-18-12-13-6-5-9-17(10-13)11-14-7-3-4-8-15(14)16;13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12;/h9-13,15,19-20,22,24H,2-8,14,16-18H2,1H3,(H,27,30);13-15H,2-12,16H2,1H3;1-7H,(H,13,14);1H/t20?,22-,24+;13?,14-,15+;;/m00../s1.
What are the key properties of cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride?
cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride has a molecular weight of 903.65 g/mol, XLogP of 8.15, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride is sourced from PubChem (CID 162080390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).