N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C23H30ClN3O2 — CID 25491544

IUPACN-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C23H30ClN3O2/c1-17(2)21(26-22(28)19-10-12-20(24)13-11-19)23(29)25-14-7-15-27(3)16-18-8-5-4-6-9-18/h4-6,8-13,17,21H,7,14-16H2,1-3H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyOXDOIHNXBWZNIW-NRFANRHFSA-N
MW415.97 g/mol
LogP3.73
Rot. Bonds10

About N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 25491544) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID25491544
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC NameN-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C23H30ClN3O2/c1-17(2)21(26-22(28)19-10-12-20(24)13-11-19)23(29)25-14-7-15-27(3)16-18-8-5-4-6-9-18/h4-6,8-13,17,21H,7,14-16H2,1-3H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyOXDOIHNXBWZNIW-NRFANRHFSA-N
XLogP3.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46532478
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056
4-chloro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
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
4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide
CID 2510831
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide
CID 31444424
4-chloro-N-[1-(3-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 111429014
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
CID 46647437
N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119529498
4-N-[3-[benzyl(methyl)amino]propyl]benzene-1,4-dicarboxamide
CID 41306684
4-(2-aminoethyl)-N-[3-[benzyl(methyl)amino]propyl]benzamide
CID 113236698

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 25491544) is N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCCN(C)Cc1ccccc1.
What is the InChIKey of N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is OXDOIHNXBWZNIW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-17(2)21(26-22(28)19-10-12-20(24)13-11-19)23(29)25-14-7-15-27(3)16-18-8-5-4-6-9-18/h4-6,8-13,17,21H,7,14-16H2,1-3H3,(H,25,29)(H,26,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 415.97 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 25491544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).