tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride

C37H73ClN4O2 — CID 158128680

IUPACtert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride
SMILESCCCCC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1.Cl
InChIInChI=1S/C21H40N2O2.C16H32N2.ClH/c1-5-6-10-17-11-9-14-23(15-17)16-18-12-7-8-13-19(18)22-20(24)25-21(2,3)4;1-2-3-7-14-8-6-11-18(12-14)13-15-9-4-5-10-16(15)17;/h17-19H,5-16H2,1-4H3,(H,22,24);14-16H,2-13,17H2,1H3;1H/t17?,18-,19+;14?,15-,16+;/m00./s1
InChIKeyVWQPHPUACQAKNU-GCPBRWPNSA-N
MW641.47 g/mol
LogP8.80
Rot. Bonds11

About tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride

tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride (PubChem CID 158128680) has the molecular formula C37H73ClN4O2 and a molecular weight of 641.47 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride
PubChem CID158128680
Molecular FormulaC37H73ClN4O2
Molecular Weight641.47 g/mol
Exact Mass640.54
IUPAC Nametert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride
SMILESCCCCC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1.Cl
InChIInChI=1S/C21H40N2O2.C16H32N2.ClH/c1-5-6-10-17-11-9-14-23(15-17)16-18-12-7-8-13-19(18)22-20(24)25-21(2,3)4;1-2-3-7-14-8-6-11-18(12-14)13-15-9-4-5-10-16(15)17;/h17-19H,5-16H2,1-4H3,(H,22,24);14-16H,2-13,17H2,1H3;1H/t17?,18-,19+;14?,15-,16+;/m00./s1
InChIKeyVWQPHPUACQAKNU-GCPBRWPNSA-N
XLogP8.80
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.47
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[(2S)-2-[(3-propylpiperidin-1-yl)methyl]cyclohexyl]carbamate
CID 143571188
tert-butyl N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007612
tert-butyl N-[(2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 143571096
tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007490
(2S)-2-[(3-pentylpiperidin-1-yl)methyl]cyclohexan-1-amine
CID 143571311
tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride
CID 162120338
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
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
4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide
CID 174592791
2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate
CID 160550448
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide
CID 59007499
tert-butyl N-(2-ethylcyclopentyl)carbamate
CID 131075497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride (CID 158128680) is tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride is CCCCC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1.Cl.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride?
The InChIKey is VWQPHPUACQAKNU-GCPBRWPNSA-N. The full InChI is InChI=1S/C21H40N2O2.C16H32N2.ClH/c1-5-6-10-17-11-9-14-23(15-17)16-18-12-7-8-13-19(18)22-20(24)25-21(2,3)4;1-2-3-7-14-8-6-11-18(12-14)13-15-9-4-5-10-16(15)17;/h17-19H,5-16H2,1-4H3,(H,22,24);14-16H,2-13,17H2,1H3;1H/t17?,18-,19+;14?,15-,16+;/m00./s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride?
tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride has a molecular weight of 641.47 g/mol, XLogP of 8.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 158128680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).