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

C33H40N6O — CID 25024152

IUPAC1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCC(C)c1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C33H40N6O/c1-23(2)27-12-15-29-30(20-27)36-33(38(3)4)37-31(29)34-21-24-10-13-28(14-11-24)35-32(40)26-16-18-39(19-17-26)22-25-8-6-5-7-9-25/h5-15,20,23,26H,16-19,21-22H2,1-4H3,(H,35,40)(H,34,36,37)
InChIKeyKWUVTJYXHNSQOE-UHFFFAOYSA-N
MW536.72 g/mol
LogP6.28
Rot. Bonds9

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

1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 25024152) has the molecular formula C33H40N6O and a molecular weight of 536.72 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID25024152
Molecular FormulaC33H40N6O
Molecular Weight536.72 g/mol
Exact Mass536.33
IUPAC Name1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCC(C)c1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C33H40N6O/c1-23(2)27-12-15-29-30(20-27)36-33(38(3)4)37-31(29)34-21-24-10-13-28(14-11-24)35-32(40)26-16-18-39(19-17-26)22-25-8-6-5-7-9-25/h5-15,20,23,26H,16-19,21-22H2,1-4H3,(H,35,40)(H,34,36,37)
InChIKeyKWUVTJYXHNSQOE-UHFFFAOYSA-N
XLogP6.28
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45487463
1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
CID 68942376
1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
CID 25026908
1-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]methyl]piperidine-4-carboxamide
CID 69226814
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 18089102
N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45019225
1-benzyl-N-(2-methyl-1H-indol-5-yl)piperidine-4-carboxamide
CID 51118445
2-amino-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-phenylacetamide
CID 119844839
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
1-[(4-chlorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45022180
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-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 25024152) is 1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is CC(C)c1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is KWUVTJYXHNSQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O/c1-23(2)27-12-15-29-30(20-27)36-33(38(3)4)37-31(29)34-21-24-10-13-28(14-11-24)35-32(40)26-16-18-39(19-17-26)22-25-8-6-5-7-9-25/h5-15,20,23,26H,16-19,21-22H2,1-4H3,(H,35,40)(H,34,36,37).
What are the key properties of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[2-(dimethylamino)-7-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 536.72 g/mol, XLogP of 6.28, 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-propan-2-ylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 25024152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).