4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide

C27H29ClN4O3 — CID 146125938

IUPAC4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCN(C)CCC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClN4O3/c1-32(2)17-16-25(33)29-22-12-14-23(15-13-22)30-27(35)24(18-19-6-4-3-5-7-19)31-26(34)20-8-10-21(28)11-9-20/h3-15,24H,16-18H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)
InChIKeyMQJRTGQHJXACMD-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.21
Rot. Bonds10

About 4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 146125938) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID146125938
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCN(C)CCC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClN4O3/c1-32(2)17-16-25(33)29-22-12-14-23(15-13-22)30-27(35)24(18-19-6-4-3-5-7-19)31-26(34)20-8-10-21(28)11-9-20/h3-15,24H,16-18H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)
InChIKeyMQJRTGQHJXACMD-UHFFFAOYSA-N
XLogP4.21
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55945210
N-[1-(3-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
CID 55335522
4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide
CID 55909729
4-chloro-N-[1-[3-(difluoromethoxy)-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55533344
4-chloro-N-[1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 60521865
4-chloro-N-[1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]benzamide
CID 4882562
3-[benzyl(methyl)amino]-N-(4-chlorophenyl)propanamide
CID 882844
4-chloro-N-[1-[3-(cyclopropanecarbonylamino)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55573094
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371
tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 175514007
4-chloro-N-[1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 56549123

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 146125938) is 4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide is CN(C)CCC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is MQJRTGQHJXACMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-32(2)17-16-25(33)29-22-12-14-23(15-13-22)30-27(35)24(18-19-6-4-3-5-7-19)31-26(34)20-8-10-21(28)11-9-20/h3-15,24H,16-18H2,1-2H3,(H,29,33)(H,30,35)(H,31,34).
What are the key properties of 4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 493.01 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 146125938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).