tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate

C20H21Cl2NO3 — CID 122377512

IUPACtert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-20(2,3)26-19(25)23-17(13-4-8-15(21)9-5-13)12-18(24)14-6-10-16(22)11-7-14/h4-11,17H,12H2,1-3H3,(H,23,25)
InChIKeyLBDCETHRFVARKM-UHFFFAOYSA-N
MW394.30 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate

tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate (PubChem CID 122377512) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate
PubChem CID122377512
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Nametert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-20(2,3)26-19(25)23-17(13-4-8-15(21)9-5-13)12-18(24)14-6-10-16(22)11-7-14/h4-11,17H,12H2,1-3H3,(H,23,25)
InChIKeyLBDCETHRFVARKM-UHFFFAOYSA-N
XLogP5.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-ethylbenzamide
CID 2097068
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4-chloro-N-[2-(4-chlorophenyl)-2-oxoethyl]benzamide
CID 732479
4-Chloro-N-cyclohexylbenzamide
CID 225461
4-[(3R)-3-{[2-(4-chlorophenyl)-2-oxoethyl]amino}butyl]benzamide
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4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 155566273
2-chloro-N-(4-phenylbutan-2-yl)benzamide
CID 2902535
1-[3-(4-Chlorobenzoyl)propyl]-4-benzamidopiperidine
CID 10271391
N-[1-(4-Chlorobenzoyl)-2,2-dimethylpropyl]benzamide
CID 70691008
N-[1-(4-Chlorobenzoyl)-2-methylpropyl]benzamide
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CID 118607351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate (CID 122377512) is tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate?
The InChIKey is LBDCETHRFVARKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-20(2,3)26-19(25)23-17(13-4-8-15(21)9-5-13)12-18(24)14-6-10-16(22)11-7-14/h4-11,17H,12H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate?
tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate has a molecular weight of 394.30 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 122377512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).