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

C38H45N5O2 — CID 72725613

IUPAC2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2c3ccccc3N=C(N(C)CCCCCN(C)C)N2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C38H45N5O2/c1-41(2)25-11-6-12-26-42(3)38-40-35-16-10-9-15-34(35)36(27-37(44)39-28-29-17-23-33(45-4)24-18-29)43(38)32-21-19-31(20-22-32)30-13-7-5-8-14-30/h5,7-10,13-24,36H,6,11-12,25-28H2,1-4H3,(H,39,44)
InChIKeyPVTQXYSLRQKPEP-UHFFFAOYSA-N
MW603.81 g/mol
LogP7.28
Rot. Bonds13

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

2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 72725613) has the molecular formula C38H45N5O2 and a molecular weight of 603.81 g/mol. Its IUPAC name is 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID72725613
Molecular FormulaC38H45N5O2
Molecular Weight603.81 g/mol
Exact Mass603.36
IUPAC Name2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2c3ccccc3N=C(N(C)CCCCCN(C)C)N2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C38H45N5O2/c1-41(2)25-11-6-12-26-42(3)38-40-35-16-10-9-15-34(35)36(27-37(44)39-28-29-17-23-33(45-4)24-18-29)43(38)32-21-19-31(20-22-32)30-13-7-5-8-14-30/h5,7-10,13-24,36H,6,11-12,25-28H2,1-4H3,(H,39,44)
InChIKeyPVTQXYSLRQKPEP-UHFFFAOYSA-N
XLogP7.28
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide
CID 11281239
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide
CID 11351050
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-3-(4-methoxyphenyl)propanamide
CID 44139882
2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 71660495
2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 90655095
1-[2-[3-(4-Methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-phenylphenyl)urea
CID 49821660
N-[4-({[(4-Methoxyphenyl)methyl]carbamoyl}methyl)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carboxamide
CID 16026113
N-[(4-methoxyphenyl)methyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-N'-phenylurea
CID 135429163
1-[(4-methoxyphenyl)methyl]-2-oxo-N-(2-phenylethyl)-5-(3-phenylpropanoylamino)quinoline-3-carboxamide
CID 122224567
1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)-N-(3-phenylpropyl)quinoline-3-carboxamide
CID 122224570
N-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylpropanoylamino)quinoline-3-carboxamide
CID 145956680
7-[3-(diethylamino)propylamino]-6-fluoro-3-[(4-methoxyphenyl)methyl]-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-one
CID 172451048

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 72725613) is 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2c3ccccc3N=C(N(C)CCCCCN(C)C)N2c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is PVTQXYSLRQKPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O2/c1-41(2)25-11-6-12-26-42(3)38-40-35-16-10-9-15-34(35)36(27-37(44)39-28-29-17-23-33(45-4)24-18-29)43(38)32-21-19-31(20-22-32)30-13-7-5-8-14-30/h5,7-10,13-24,36H,6,11-12,25-28H2,1-4H3,(H,39,44).
What are the key properties of 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 603.81 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 72725613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).