N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide

C37H43N5O — CID 23661603

IUPACN-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide
SMILESCN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H43N5O/c1-40(2)25-13-6-14-26-41(3)37-39-34-20-12-11-19-33(34)35(27-36(43)38-28-29-15-7-4-8-16-29)42(37)32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,38,43)
InChIKeyQVXCZTNUVKNCGU-UHFFFAOYSA-N
MW573.79 g/mol
LogP7.27
Rot. Bonds12

About N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide

N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide (PubChem CID 23661603) has the molecular formula C37H43N5O and a molecular weight of 573.79 g/mol. Its IUPAC name is N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide
PubChem CID23661603
Molecular FormulaC37H43N5O
Molecular Weight573.79 g/mol
Exact Mass573.35
IUPAC NameN-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide
SMILESCN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H43N5O/c1-40(2)25-13-6-14-26-41(3)37-39-34-20-12-11-19-33(34)35(27-36(43)38-28-29-15-7-4-8-16-29)42(37)32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,38,43)
InChIKeyQVXCZTNUVKNCGU-UHFFFAOYSA-N
XLogP7.27
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.79
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide (CID 23661603) is N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide is CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide?
The InChIKey is QVXCZTNUVKNCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O/c1-40(2)25-13-6-14-26-41(3)37-39-34-20-12-11-19-33(34)35(27-36(43)38-28-29-15-7-4-8-16-29)42(37)32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,38,43).
What are the key properties of N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide?
N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide has a molecular weight of 573.79 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide is sourced from PubChem (CID 23661603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).