tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate

C22H33ClN2O3 — CID 176577409

IUPACtert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)NCCCc1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C22H33ClN2O3/c1-22(2,3)28-21(27)25-19(17-9-5-4-6-10-17)20(26)24-15-7-8-16-11-13-18(23)14-12-16/h11-14,17,19H,4-10,15H2,1-3H3,(H,24,26)(H,25,27)/t19-/m1/s1
InChIKeyQHTZMBAENPMUCU-LJQANCHMSA-N
MW408.97 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 176577409) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID176577409
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Nametert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)NCCCc1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C22H33ClN2O3/c1-22(2,3)28-21(27)25-19(17-9-5-4-6-10-17)20(26)24-15-7-8-16-11-13-18(23)14-12-16/h11-14,17,19H,4-10,15H2,1-3H3,(H,24,26)(H,25,27)/t19-/m1/s1
InChIKeyQHTZMBAENPMUCU-LJQANCHMSA-N
XLogP4.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate 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 N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
2-[[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid;5-methyl-1,2,3,4-tetrahydronaphthalene
CID 142110525
chloromethyl 2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 165440604
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021
N-[3-(4-chlorophenyl)propyl]cyclopentanecarboxamide
CID 100733512
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
(2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine
CID 56777335
tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 100747329
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate (CID 176577409) is tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)NCCCc1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is QHTZMBAENPMUCU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H33ClN2O3/c1-22(2,3)28-21(27)25-19(17-9-5-4-6-10-17)20(26)24-15-7-8-16-11-13-18(23)14-12-16/h11-14,17,19H,4-10,15H2,1-3H3,(H,24,26)(H,25,27)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 408.97 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 176577409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).