2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide

C37H41N7O3 — CID 90669930

IUPAC2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESCN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc([N+](=O)[O-])cc3)N2c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C37H41N7O3/c1-40(2)20-21-41-22-24-42(25-23-41)37-39-34-11-7-6-10-33(34)35(26-36(45)38-27-28-12-16-32(17-13-28)44(46)47)43(37)31-18-14-30(15-19-31)29-8-4-3-5-9-29/h3-19,35H,20-27H2,1-2H3,(H,38,45)
InChIKeyYAVYWHOJVLHGMF-UHFFFAOYSA-N
MW631.78 g/mol
LogP5.70
Rot. Bonds10

About 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide

2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide (PubChem CID 90669930) has the molecular formula C37H41N7O3 and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
PubChem CID90669930
Molecular FormulaC37H41N7O3
Molecular Weight631.78 g/mol
Exact Mass631.33
IUPAC Name2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESCN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc([N+](=O)[O-])cc3)N2c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C37H41N7O3/c1-40(2)20-21-41-22-24-42(25-23-41)37-39-34-11-7-6-10-33(34)35(26-36(45)38-27-28-12-16-32(17-13-28)44(46)47)43(37)31-18-14-30(15-19-31)29-8-4-3-5-9-29/h3-19,35H,20-27H2,1-2H3,(H,38,45)
InChIKeyYAVYWHOJVLHGMF-UHFFFAOYSA-N
XLogP5.70
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 73055986
N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen
CID 142385610
2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid
CID 12993549
N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
CID 23085189
2-cyclopentyl-N-[(4-nitrophenyl)methyl]acetamide
CID 47312023
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 99970925
2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[[4-(ethylamino)phenyl]methyl]acetamide
CID 163946681
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 4154171
N-benzyl-2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-1-yl]acetamide
CID 30041112
N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6703291
4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 4179782

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide (CID 90669930) is 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide is CN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc([N+](=O)[O-])cc3)N2c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The InChIKey is YAVYWHOJVLHGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O3/c1-40(2)20-21-41-22-24-42(25-23-41)37-39-34-11-7-6-10-33(34)35(26-36(45)38-27-28-12-16-32(17-13-28)44(46)47)43(37)31-18-14-30(15-19-31)29-8-4-3-5-9-29/h3-19,35H,20-27H2,1-2H3,(H,38,45).
What are the key properties of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide has a molecular weight of 631.78 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 90669930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).