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

C37H45N5O — CID 142385610

IUPACN-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen
SMILESCN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.[H][H]
InChIInChI=1S/C37H43N5O.H2/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);1H
InChIKeyZARRUODCPHUXGI-UHFFFAOYSA-N
MW575.80 g/mol
LogP7.52
Rot. Bonds12

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

N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen (PubChem CID 142385610) has the molecular formula C37H45N5O and a molecular weight of 575.80 g/mol. Its IUPAC name is N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen.

Molecular Properties

Compound NameN-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen
PubChem CID142385610
Molecular FormulaC37H45N5O
Molecular Weight575.80 g/mol
Exact Mass575.36
IUPAC NameN-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen
SMILESCN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.[H][H]
InChIInChI=1S/C37H43N5O.H2/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);1H
InChIKeyZARRUODCPHUXGI-UHFFFAOYSA-N
XLogP7.52
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 57.52
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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Related Compounds

2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 90669930
2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 73058345
tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate
CID 135906465
2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[[4-(ethylamino)phenyl]methyl]acetamide
CID 163946681
N-benzyl-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064867
N'-benzyl-N-[2-(dimethylamino)ethyl]butanediamide
CID 3296654
N-benzyl-2-[3-(dimethylamino)propyl-methylsulfonylamino]acetamide
CID 113150102
2-[3-(dimethylamino)propylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 108995048
1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid
CID 67597280
N-[(4-methylphenyl)methyl]-2-(5-oxo-6-phenyl-7H-pyrrolo[3,4-b]pyridin-7-yl)acetamide
CID 71839590
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide
CID 60566558
N-[(4-methylphenyl)methyl]-2-[6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 71839544

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;molecular hydrogen?
The IUPAC name of N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen (CID 142385610) is N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen.
What is the SMILES notation for N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen?
The canonical SMILES for N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen is CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.[H][H].
What is the InChIKey of N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen?
The InChIKey is ZARRUODCPHUXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O.H2/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);1H.
What are the key properties of N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen?
N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen has a molecular weight of 575.80 g/mol, XLogP of 7.52, 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;molecular hydrogen is sourced from PubChem (CID 142385610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).