3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide

C31H33N7O2 — CID 170040091

IUPAC3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2ncn(-c3ccc(CNC(=O)c4cnn(C)c4Cc4ccccc4)cc3)c2c1
InChIInChI=1S/C31H33N7O2/c1-36(2)16-15-32-30(39)24-11-14-27-29(18-24)38(21-34-27)25-12-9-23(10-13-25)19-33-31(40)26-20-35-37(3)28(26)17-22-7-5-4-6-8-22/h4-14,18,20-21H,15-17,19H2,1-3H3,(H,32,39)(H,33,40)
InChIKeyCMKLIFUDQFTVBR-UHFFFAOYSA-N
MW535.65 g/mol
LogP3.57
Rot. Bonds10

About 3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide

3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide (PubChem CID 170040091) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide
PubChem CID170040091
Molecular FormulaC31H33N7O2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC Name3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2ncn(-c3ccc(CNC(=O)c4cnn(C)c4Cc4ccccc4)cc3)c2c1
InChIInChI=1S/C31H33N7O2/c1-36(2)16-15-32-30(39)24-11-14-27-29(18-24)38(21-34-27)25-12-9-23(10-13-25)19-33-31(40)26-20-35-37(3)28(26)17-22-7-5-4-6-8-22/h4-14,18,20-21H,15-17,19H2,1-3H3,(H,32,39)(H,33,40)
InChIKeyCMKLIFUDQFTVBR-UHFFFAOYSA-N
XLogP3.57
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzyl-1-methyl-N-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methyl]pyrazole-4-carboxamide
CID 166341062
5-benzyl-1-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]pyrazole-4-carboxamide
CID 166233967
5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 170040077
1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 121080191
3-N-[2-(dimethylamino)ethyl]-5-N-[(4-methylphenyl)methyl]pyridine-3,5-dicarboxamide
CID 109104032
N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide
CID 169300432
1-[4-[[(5-benzyl-1-ethylpyrazole-3-carbonyl)amino]methyl]phenyl]-N-methylbenzimidazole-5-carboxamide
CID 169300411
4-(benzimidazol-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]benzamide
CID 18150595
5-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)pyridine-3,5-dicarboxamide
CID 109104046
2-(benzylamino)-N-[2-(dimethylamino)ethyl]pyrimidine-5-carboxamide
CID 109252682
5-benzyl-1-methyl-N-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 167833868
3-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide
CID 39039907

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide (CID 170040091) is 3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide is CN(C)CCNC(=O)c1ccc2ncn(-c3ccc(CNC(=O)c4cnn(C)c4Cc4ccccc4)cc3)c2c1.
What is the InChIKey of 3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide?
The InChIKey is CMKLIFUDQFTVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-36(2)16-15-32-30(39)24-11-14-27-29(18-24)38(21-34-27)25-12-9-23(10-13-25)19-33-31(40)26-20-35-37(3)28(26)17-22-7-5-4-6-8-22/h4-14,18,20-21H,15-17,19H2,1-3H3,(H,32,39)(H,33,40).
What are the key properties of 3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide?
3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 170040091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).