N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide

C21H24ClN3O3 — CID 112794160

IUPACN-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
SMILESCC(C)N(CC(N)=O)C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H24ClN3O3/c1-14(2)25(13-19(23)26)20(27)12-18(15-8-4-3-5-9-15)24-21(28)16-10-6-7-11-17(16)22/h3-11,14,18H,12-13H2,1-2H3,(H2,23,26)(H,24,28)
InChIKeyMOZMBKGSNJQJED-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.92
Rot. Bonds8

About N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide

N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide (PubChem CID 112794160) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
PubChem CID112794160
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC NameN-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
SMILESCC(C)N(CC(N)=O)C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H24ClN3O3/c1-14(2)25(13-19(23)26)20(27)12-18(15-8-4-3-5-9-15)24-21(28)16-10-6-7-11-17(16)22/h3-11,14,18H,12-13H2,1-2H3,(H2,23,26)(H,24,28)
InChIKeyMOZMBKGSNJQJED-UHFFFAOYSA-N
XLogP2.92
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid
CID 166224732
[2-oxo-2-(1-phenylethylamino)ethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55306218
2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41134747
2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 93235676
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166239591
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198266
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198264
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
2-chloro-N-[(1R)-3-(2-methylbutan-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 7700948
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119429690

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The IUPAC name of N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide (CID 112794160) is N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide is CC(C)N(CC(N)=O)C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The InChIKey is MOZMBKGSNJQJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-14(2)25(13-19(23)26)20(27)12-18(15-8-4-3-5-9-15)24-21(28)16-10-6-7-11-17(16)22/h3-11,14,18H,12-13H2,1-2H3,(H2,23,26)(H,24,28).
What are the key properties of N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide has a molecular weight of 401.89 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide is sourced from PubChem (CID 112794160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).