2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide

C21H26ClN3O2 — CID 55544274

IUPAC2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c1-15(2)19(25-21(27)24-14-17-6-4-3-5-7-17)20(26)23-13-12-16-8-10-18(22)11-9-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)(H2,24,25,27)
InChIKeyRTBABFGPACNRMF-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.52
Rot. Bonds8

About 2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide

2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide (PubChem CID 55544274) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
PubChem CID55544274
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c1-15(2)19(25-21(27)24-14-17-6-4-3-5-7-17)20(26)23-13-12-16-8-10-18(22)11-9-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)(H2,24,25,27)
InChIKeyRTBABFGPACNRMF-UHFFFAOYSA-N
XLogP3.52
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
CID 78854431
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 84952247
propan-2-yl N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22856211
2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61380462
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea
CID 67299403
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide (CID 55544274) is 2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide is CC(C)C(NC(=O)NCc1ccccc1)C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is RTBABFGPACNRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-15(2)19(25-21(27)24-14-17-6-4-3-5-7-17)20(26)23-13-12-16-8-10-18(22)11-9-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)(H2,24,25,27).
What are the key properties of 2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide?
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 387.91 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 55544274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).