tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate

C28H37ClN2O3 — CID 69089601

IUPACtert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
SMILESCC(=O)N(CCc1ccccc1)C1CCC(CNC(=O)OC(C)(C)C)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H37ClN2O3/c1-21(32)31(18-15-22-9-6-5-7-10-22)25-13-16-28(17-14-25,23-11-8-12-24(29)19-23)20-30-26(33)34-27(2,3)4/h5-12,19,25H,13-18,20H2,1-4H3,(H,30,33)
InChIKeySHYBDWAMTSKFKL-UHFFFAOYSA-N
MW485.07 g/mol
LogP6.14
Rot. Bonds7

About tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate (PubChem CID 69089601) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
PubChem CID69089601
Molecular FormulaC28H37ClN2O3
Molecular Weight485.07 g/mol
Exact Mass484.25
IUPAC Nametert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
SMILESCC(=O)N(CCc1ccccc1)C1CCC(CNC(=O)OC(C)(C)C)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H37ClN2O3/c1-21(32)31(18-15-22-9-6-5-7-10-22)25-13-16-28(17-14-25,23-11-8-12-24(29)19-23)20-30-26(33)34-27(2,3)4/h5-12,19,25H,13-18,20H2,1-4H3,(H,30,33)
InChIKeySHYBDWAMTSKFKL-UHFFFAOYSA-N
XLogP6.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]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

N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenylethyl)acetamide;hydrochloride
CID 71184328
[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate
CID 87668985
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
CID 70295633
tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate
CID 89367785
tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 69044890
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride
CID 71184598
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884190
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;tert-butyl N-[[1-(3-chlorophenyl)-4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
CID 158359792
tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 71184344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate (CID 69089601) is tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate is CC(=O)N(CCc1ccccc1)C1CCC(CNC(=O)OC(C)(C)C)(c2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The InChIKey is SHYBDWAMTSKFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-21(32)31(18-15-22-9-6-5-7-10-22)25-13-16-28(17-14-25,23-11-8-12-24(29)19-23)20-30-26(33)34-27(2,3)4/h5-12,19,25H,13-18,20H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate has a molecular weight of 485.07 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 69089601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).