1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

C36H44N6O — CID 68942376

IUPAC1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)c2ccc(/C=C/C(C)(C)C)cc2n1
InChIInChI=1S/C36H44N6O/c1-36(2,3)20-17-26-13-16-31-32(23-26)39-35(41(4)5)40-33(31)37-24-27-11-14-30(15-12-27)38-34(43)29-18-21-42(22-19-29)25-28-9-7-6-8-10-28/h6-17,20,23,29H,18-19,21-22,24-25H2,1-5H3,(H,38,43)(H,37,39,40)/b20-17+
InChIKeyGXSMJQDPXSWABO-LVZFUZTISA-N
MW576.79 g/mol
LogP7.22
Rot. Bonds9

About 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 68942376) has the molecular formula C36H44N6O and a molecular weight of 576.79 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID68942376
Molecular FormulaC36H44N6O
Molecular Weight576.79 g/mol
Exact Mass576.36
IUPAC Name1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)c2ccc(/C=C/C(C)(C)C)cc2n1
InChIInChI=1S/C36H44N6O/c1-36(2,3)20-17-26-13-16-31-32(23-26)39-35(41(4)5)40-33(31)37-24-27-11-14-30(15-12-27)38-34(43)29-18-21-42(22-19-29)25-28-9-7-6-8-10-28/h6-17,20,23,29H,18-19,21-22,24-25H2,1-5H3,(H,38,43)(H,37,39,40)/b20-17+
InChIKeyGXSMJQDPXSWABO-LVZFUZTISA-N
XLogP7.22
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide with MolForge

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Related Compounds

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1-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]methyl]piperidine-4-carboxamide
CID 69226814
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1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
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1-[(4-chlorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45022180
4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
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1-benzyl-N-(2,2-dimethylpropyl)piperidine-4-carboxamide
CID 141383860
1-benzyl-N-(2-methyl-1H-indol-5-yl)piperidine-4-carboxamide
CID 51118445
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
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1-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53284862

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 68942376) is 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is CN(C)c1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)c2ccc(/C=C/C(C)(C)C)cc2n1.
What is the InChIKey of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is GXSMJQDPXSWABO-LVZFUZTISA-N. The full InChI is InChI=1S/C36H44N6O/c1-36(2,3)20-17-26-13-16-31-32(23-26)39-35(41(4)5)40-33(31)37-24-27-11-14-30(15-12-27)38-34(43)29-18-21-42(22-19-29)25-28-9-7-6-8-10-28/h6-17,20,23,29H,18-19,21-22,24-25H2,1-5H3,(H,38,43)(H,37,39,40)/b20-17+.
What are the key properties of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 576.79 g/mol, XLogP of 7.22, 9 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-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 68942376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).