1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea

C25H32N6O4 — CID 42715511

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
SMILESCCCn1c(C(CC)N(CCN(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C25H32N6O4/c1-5-15-30-23(27-21-10-8-7-9-20(21)24(30)32)22(6-2)29(17-16-28(3)4)25(33)26-18-11-13-19(14-12-18)31(34)35/h7-14,22H,5-6,15-17H2,1-4H3,(H,26,33)
InChIKeyRHXWLSUYUGUAPY-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.26
Rot. Bonds10

About 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea

1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea (PubChem CID 42715511) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
PubChem CID42715511
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
SMILESCCCn1c(C(CC)N(CCN(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C25H32N6O4/c1-5-15-30-23(27-21-10-8-7-9-20(21)24(30)32)22(6-2)29(17-16-28(3)4)25(33)26-18-11-13-19(14-12-18)31(34)35/h7-14,22H,5-6,15-17H2,1-4H3,(H,26,33)
InChIKeyRHXWLSUYUGUAPY-UHFFFAOYSA-N
XLogP4.26
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
CID 42715518
3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42714465
1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea
CID 4316745
N-[2-(dimethylamino)ethyl]-N-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]naphthalene-1-carboxamide
CID 3505140
3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 4236506
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea
CID 42715208
3-(2-bromophenyl)-1-butyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
CID 42713772
1-[2-(dimethylamino)ethyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(2-methoxyphenyl)urea
CID 42714474
3-(2,4-dichlorophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]-1-propylurea
CID 42713611
methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate
CID 42657801
N-butyl-4-nitro-N-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]benzamide
CID 42713290
1-methyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42713756

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea (CID 42715511) is 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea is CCCn1c(C(CC)N(CCN(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea?
The InChIKey is RHXWLSUYUGUAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-5-15-30-23(27-21-10-8-7-9-20(21)24(30)32)22(6-2)29(17-16-28(3)4)25(33)26-18-11-13-19(14-12-18)31(34)35/h7-14,22H,5-6,15-17H2,1-4H3,(H,26,33).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea?
1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea has a molecular weight of 480.57 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea is sourced from PubChem (CID 42715511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).