1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

C31H36N6O — CID 45487462

IUPAC1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C31H36N6O/c1-22-9-14-27-28(19-22)34-31(36(2)3)35-29(27)32-20-23-10-12-26(13-11-23)33-30(38)25-15-17-37(18-16-25)21-24-7-5-4-6-8-24/h4-14,19,25H,15-18,20-21H2,1-3H3,(H,33,38)(H,32,34,35)
InChIKeyCCWKJFUTAIMLPZ-UHFFFAOYSA-N
MW508.67 g/mol
LogP5.47
Rot. Bonds8

About 1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 45487462) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID45487462
Molecular FormulaC31H36N6O
Molecular Weight508.67 g/mol
Exact Mass508.30
IUPAC Name1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C31H36N6O/c1-22-9-14-27-28(19-22)34-31(36(2)3)35-29(27)32-20-23-10-12-26(13-11-23)33-30(38)25-15-17-37(18-16-25)21-24-7-5-4-6-8-24/h4-14,19,25H,15-18,20-21H2,1-3H3,(H,33,38)(H,32,34,35)
InChIKeyCCWKJFUTAIMLPZ-UHFFFAOYSA-N
XLogP5.47
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 45487462) is 1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is CCWKJFUTAIMLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O/c1-22-9-14-27-28(19-22)34-31(36(2)3)35-29(27)32-20-23-10-12-26(13-11-23)33-30(38)25-15-17-37(18-16-25)21-24-7-5-4-6-8-24/h4-14,19,25H,15-18,20-21H2,1-3H3,(H,33,38)(H,32,34,35).
What are the key properties of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 45487462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).