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

C31H35ClN6O — CID 45487483

IUPAC1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(Cl)cc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C31H35ClN6O/c1-21-4-13-27-28(18-21)35-31(37(2)3)36-29(27)33-19-22-7-11-26(12-8-22)34-30(39)24-14-16-38(17-15-24)20-23-5-9-25(32)10-6-23/h4-13,18,24H,14-17,19-20H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyMNDIKUFVYLXDTF-UHFFFAOYSA-N
MW543.12 g/mol
LogP6.12
Rot. Bonds8

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

1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 45487483) has the molecular formula C31H35ClN6O and a molecular weight of 543.12 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID45487483
Molecular FormulaC31H35ClN6O
Molecular Weight543.12 g/mol
Exact Mass542.26
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(Cl)cc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C31H35ClN6O/c1-21-4-13-27-28(18-21)35-31(37(2)3)36-29(27)33-19-22-7-11-26(12-8-22)34-30(39)24-14-16-38(17-15-24)20-23-5-9-25(32)10-6-23/h4-13,18,24H,14-17,19-20H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyMNDIKUFVYLXDTF-UHFFFAOYSA-N
XLogP6.12
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.12
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 45487483) is 1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(Cl)cc5)CC4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is MNDIKUFVYLXDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O/c1-21-4-13-27-28(18-21)35-31(37(2)3)36-29(27)33-19-22-7-11-26(12-8-22)34-30(39)24-14-16-38(17-15-24)20-23-5-9-25(32)10-6-23/h4-13,18,24H,14-17,19-20H2,1-3H3,(H,34,39)(H,33,35,36).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 543.12 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 45487483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).