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

C37H73ClN4O2 — CID 157404698

IUPACtert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride
SMILESCC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1.Cl
InChIInChI=1S/C21H40N2O2.C16H32N2.ClH/c1-16(2)13-17-9-8-12-23(14-17)15-18-10-6-7-11-19(18)22-20(24)25-21(3,4)5;1-13(2)10-14-6-5-9-18(11-14)12-15-7-3-4-8-16(15)17;/h16-19H,6-15H2,1-5H3,(H,22,24);13-16H,3-12,17H2,1-2H3;1H/t17?,18-,19+;14?,15-,16+;/m00./s1
InChIKeyDBRXLGAZTHWWBZ-GCPBRWPNSA-N
MW641.47 g/mol
LogP8.51
Rot. Bonds9

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

tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride (PubChem CID 157404698) 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-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride
PubChem CID157404698
Molecular FormulaC37H73ClN4O2
Molecular Weight641.47 g/mol
Exact Mass640.54
IUPAC Nametert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride
SMILESCC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1.Cl
InChIInChI=1S/C21H40N2O2.C16H32N2.ClH/c1-16(2)13-17-9-8-12-23(14-17)15-18-10-6-7-11-19(18)22-20(24)25-21(3,4)5;1-13(2)10-14-6-5-9-18(11-14)12-15-7-3-4-8-16(15)17;/h16-19H,6-15H2,1-5H3,(H,22,24);13-16H,3-12,17H2,1-2H3;1H/t17?,18-,19+;14?,15-,16+;/m00./s1
InChIKeyDBRXLGAZTHWWBZ-GCPBRWPNSA-N
XLogP8.51
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.47
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 84702084
tert-Butyl 1-(cyclohexylmethyl)piperidin-4-ylcarbamate
CID 22182394
tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]-1-piperidyl]piperidine-1-carboxylate
CID 57855297
tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]-1-piperidyl]-4-methyl-piperidine-1-carboxylate
CID 57855306
tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]-1-piperidyl]piperidine-1-carboxylate
CID 57855311
tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 57855315
tert-butyl 4-((1S,2R)-2-(aminomethyl)cyclohexylamino)piperidine-1-carboxylate
CID 57855329
trans-(+/-)-Tert-butyl{2-[(3-propylpiperidin-1-yl)methyl]cyclohexyl}carbamate
CID 59007397
tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate
CID 59007431
trans-(+/-)-Tert-butyl{2-[(3-isobutylpiperidin-1-yl)methyl]cyclohexyl}carbamate
CID 59007490
tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007526
trans-(+/-)-Tert-butyl{2-[(3-pentylpiperidin-1-yl)methyl]cyclohexyl}carbamate
CID 59007530

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride (CID 157404698) is tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride is CC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CC(C)CC1CCCN(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-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride?
The InChIKey is DBRXLGAZTHWWBZ-GCPBRWPNSA-N. The full InChI is InChI=1S/C21H40N2O2.C16H32N2.ClH/c1-16(2)13-17-9-8-12-23(14-17)15-18-10-6-7-11-19(18)22-20(24)25-21(3,4)5;1-13(2)10-14-6-5-9-18(11-14)12-15-7-3-4-8-16(15)17;/h16-19H,6-15H2,1-5H3,(H,22,24);13-16H,3-12,17H2,1-2H3;1H/t17?,18-,19+;14?,15-,16+;/m00./s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride?
tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride has a molecular weight of 641.47 g/mol, XLogP of 8.51, 9 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-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 157404698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).