benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate

C22H27ClN2O3 — CID 55904718

IUPACbenzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(CNC(=O)CCCNC(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O3/c1-22(2,18-10-12-19(23)13-11-18)16-25-20(26)9-6-14-24-21(27)28-15-17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyHSZMOQNUBGLQSP-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.44
Rot. Bonds9

About benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate

benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate (PubChem CID 55904718) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate
PubChem CID55904718
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Namebenzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(CNC(=O)CCCNC(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O3/c1-22(2,18-10-12-19(23)13-11-18)16-25-20(26)9-6-14-24-21(27)28-15-17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyHSZMOQNUBGLQSP-UHFFFAOYSA-N
XLogP4.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
CID 56522555
7-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]heptanamide
CID 119738039
3-chloro-N-[2-(4-chlorophenyl)-2-methylpropyl]propanamide
CID 110480800
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate (CID 55904718) is benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate is CC(C)(CNC(=O)CCCNC(=O)OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate?
The InChIKey is HSZMOQNUBGLQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-22(2,18-10-12-19(23)13-11-18)16-25-20(26)9-6-14-24-21(27)28-15-17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate?
benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate has a molecular weight of 402.92 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55904718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).