2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide

C22H26ClN3O3 — CID 93235676

IUPAC2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
SMILESCC(C)C(=O)NCCNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C22H26ClN3O3/c1-15(2)21(28)25-13-12-24-20(27)14-19(16-8-4-3-5-9-16)26-22(29)17-10-6-7-11-18(17)23/h3-11,15,19H,12-14H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t19-/m0/s1
InChIKeyOQLALTGWJKZKCO-IBGZPJMESA-N
MW415.92 g/mol
LogP3.09
Rot. Bonds9

About 2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 93235676) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID93235676
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
SMILESCC(C)C(=O)NCCNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C22H26ClN3O3/c1-15(2)21(28)25-13-12-24-20(27)14-19(16-8-4-3-5-9-16)26-22(29)17-10-6-7-11-18(17)23/h3-11,15,19H,12-14H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t19-/m0/s1
InChIKeyOQLALTGWJKZKCO-IBGZPJMESA-N
XLogP3.09
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119429690
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119429689
2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 55389241
N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
2-chloro-N-[3-[2-(2-methylphenoxy)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 55907565
2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46434139
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-(thiophen-2-ylmethylamino)propyl]benzamide
CID 2491995
(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166239591
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-(pyridin-2-ylamino)propyl]benzamide
CID 25332382
2-chloro-N-[(1R)-3-(2-methylbutan-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 7700948
2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 7977492
2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 51962963

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide (CID 93235676) is 2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide is CC(C)C(=O)NCCNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is OQLALTGWJKZKCO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-15(2)21(28)25-13-12-24-20(27)14-19(16-8-4-3-5-9-16)26-22(29)17-10-6-7-11-18(17)23/h3-11,15,19H,12-14H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t19-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 415.92 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 93235676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).