2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

C27H29ClN2O2 — CID 4837433

IUPAC2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29ClN2O2/c1-19(2)25(30-26(31)23-15-9-10-16-24(23)28)27(32)29-18-17-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,19,22,25H,17-18H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyJDPKOGRMCKPHLQ-UHFFFAOYSA-N
MW448.99 g/mol
LogP5.43
Rot. Bonds9

About 2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 4837433) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is 2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID4837433
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC Name2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29ClN2O2/c1-19(2)25(30-26(31)23-15-9-10-16-24(23)28)27(32)29-18-17-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,19,22,25H,17-18H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyJDPKOGRMCKPHLQ-UHFFFAOYSA-N
XLogP5.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-[(2-chloro-2-phenylacetyl)amino]-N-(3,3-diphenylpropyl)-3-methylbutanamide
CID 42657080
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 2104226
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 9149789
2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51941916
2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138768
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
CID 97012231
tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
CID 97012230

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 4837433) is 2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is JDPKOGRMCKPHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-19(2)25(30-26(31)23-15-9-10-16-24(23)28)27(32)29-18-17-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,19,22,25H,17-18H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 448.99 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4837433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).