4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide

C22H35N3O — CID 59007507

IUPAC4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide
SMILESCC[C@@H]1CCCN(C[C@H]2CCCC[C@@H]2NC(=O)c2ccc(CN)cc2)C1
InChIInChI=1S/C22H35N3O/c1-2-17-6-5-13-25(15-17)16-20-7-3-4-8-21(20)24-22(26)19-11-9-18(14-23)10-12-19/h9-12,17,20-21H,2-8,13-16,23H2,1H3,(H,24,26)/t17-,20-,21+/m1/s1
InChIKeyAPOLBVRENUGHGF-UIFIKXQLSA-N
MW357.54 g/mol
LogP3.56
Rot. Bonds6

About 4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide

4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide (PubChem CID 59007507) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide
PubChem CID59007507
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide
SMILESCC[C@@H]1CCCN(C[C@H]2CCCC[C@@H]2NC(=O)c2ccc(CN)cc2)C1
InChIInChI=1S/C22H35N3O/c1-2-17-6-5-13-25(15-17)16-20-7-3-4-8-21(20)24-22(26)19-11-9-18(14-23)10-12-19/h9-12,17,20-21H,2-8,13-16,23H2,1H3,(H,24,26)/t17-,20-,21+/m1/s1
InChIKeyAPOLBVRENUGHGF-UIFIKXQLSA-N
XLogP3.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide
CID 174592791
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 69089063
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
tert-butyl N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007612
4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 89323535
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide
CID 59007499
N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 69089206
4-acetamido-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 24871867
4-(aminomethyl)-N-(2-benzylcyclohexyl)benzamide;hydrochloride
CID 119317648
cis-(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;4-methoxy-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 159696252
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide (CID 59007507) is 4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide is CC[C@@H]1CCCN(C[C@H]2CCCC[C@@H]2NC(=O)c2ccc(CN)cc2)C1.
What is the InChIKey of 4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide?
The InChIKey is APOLBVRENUGHGF-UIFIKXQLSA-N. The full InChI is InChI=1S/C22H35N3O/c1-2-17-6-5-13-25(15-17)16-20-7-3-4-8-21(20)24-22(26)19-11-9-18(14-23)10-12-19/h9-12,17,20-21H,2-8,13-16,23H2,1H3,(H,24,26)/t17-,20-,21+/m1/s1.
What are the key properties of 4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide?
4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide has a molecular weight of 357.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 59007507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).