3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide

C29H34N4O — CID 127047303

IUPAC3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cc(-c3ccc(N4CCCC4)cc3)ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C29H34N4O/c1-22-6-5-7-25(20-22)29(34)30-27-21-24(10-13-28(27)33-18-16-31(2)17-19-33)23-8-11-26(12-9-23)32-14-3-4-15-32/h5-13,20-21H,3-4,14-19H2,1-2H3,(H,30,34)
InChIKeyNAZXGYDCKZBYTB-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.27
Rot. Bonds5

About 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide

3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide (PubChem CID 127047303) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide
PubChem CID127047303
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cc(-c3ccc(N4CCCC4)cc3)ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C29H34N4O/c1-22-6-5-7-25(20-22)29(34)30-27-21-24(10-13-28(27)33-18-16-31(2)17-19-33)23-8-11-26(12-9-23)32-14-3-4-15-32/h5-13,20-21H,3-4,14-19H2,1-2H3,(H,30,34)
InChIKeyNAZXGYDCKZBYTB-UHFFFAOYSA-N
XLogP5.27
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 9798466
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10862359
(4S)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}hexanamide
CID 10938664
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11202184
N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 11811557
N-(2-amino-5-phenylphenyl)-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 24746277
N-(2-aminophenyl)-4-(1-methylpiperidin-4-yl)benzamide
CID 25023852
N-(2-aminophenyl)-4-(1-{2-[(2-fluorophenyl)carbamoyl]ethyl}piperidin-4-yl)benzamide
CID 25023856
N-(2-amino-5-phenylphenyl)-4-{2,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218554
N-(2-amino-5-phenylphenyl)-4-{1,8-diazaspiro[4.5]decan-8-ylcarbonyl}benzamide
CID 25218563
ML252
CID 26873419
N-(4-aminobiphenyl-3-yl)benzamide
CID 44454143

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide?
The IUPAC name of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide (CID 127047303) is 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide is Cc1cccc(C(=O)Nc2cc(-c3ccc(N4CCCC4)cc3)ccc2N2CCN(C)CC2)c1.
What is the InChIKey of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide?
The InChIKey is NAZXGYDCKZBYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O/c1-22-6-5-7-25(20-22)29(34)30-27-21-24(10-13-28(27)33-18-16-31(2)17-19-33)23-8-11-26(12-9-23)32-14-3-4-15-32/h5-13,20-21H,3-4,14-19H2,1-2H3,(H,30,34).
What are the key properties of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide?
3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide has a molecular weight of 454.62 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-pyrrolidin-1-ylphenyl)phenyl]benzamide is sourced from PubChem (CID 127047303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).