1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea

C29H31ClN4O2 — CID 42713065

IUPAC1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)N(Cc2ccccc2)C(CC)c2nc3cc(Cl)ccc3c(=O)n2CC)cc1
InChIInChI=1S/C29H31ClN4O2/c1-4-20-12-15-23(16-13-20)31-29(36)34(19-21-10-8-7-9-11-21)26(5-2)27-32-25-18-22(30)14-17-24(25)28(35)33(27)6-3/h7-18,26H,4-6,19H2,1-3H3,(H,31,36)
InChIKeyUJLVZRHFJIDQJC-UHFFFAOYSA-N
MW503.05 g/mol
LogP6.82
Rot. Bonds8

About 1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea

1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea (PubChem CID 42713065) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea
PubChem CID42713065
Molecular FormulaC29H31ClN4O2
Molecular Weight503.05 g/mol
Exact Mass502.21
IUPAC Name1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)N(Cc2ccccc2)C(CC)c2nc3cc(Cl)ccc3c(=O)n2CC)cc1
InChIInChI=1S/C29H31ClN4O2/c1-4-20-12-15-23(16-13-20)31-29(36)34(19-21-10-8-7-9-11-21)26(5-2)27-32-25-18-22(30)14-17-24(25)28(35)33(27)6-3/h7-18,26H,4-6,19H2,1-3H3,(H,31,36)
InChIKeyUJLVZRHFJIDQJC-UHFFFAOYSA-N
XLogP6.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.05
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-1-ethyl-3-(4-methoxyphenyl)urea
CID 42712900
3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42714465
3-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-1-(furan-2-ylmethyl)urea
CID 4667171
ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate
CID 42714137
1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(3-methoxyphenyl)-1-propylurea
CID 42712970
1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-methoxyethyl)-3-phenylurea
CID 42713023
1-benzyl-3-(2-bromophenyl)-1-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]urea
CID 42657422
1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
CID 4292539
1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42712571
N-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-N-ethylheptanamide
CID 42712528
2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one
CID 59205671
1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42715818

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea (CID 42713065) is 1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)N(Cc2ccccc2)C(CC)c2nc3cc(Cl)ccc3c(=O)n2CC)cc1.
What is the InChIKey of 1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea?
The InChIKey is UJLVZRHFJIDQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c1-4-20-12-15-23(16-13-20)31-29(36)34(19-21-10-8-7-9-11-21)26(5-2)27-32-25-18-22(30)14-17-24(25)28(35)33(27)6-3/h7-18,26H,4-6,19H2,1-3H3,(H,31,36).
What are the key properties of 1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea?
1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea has a molecular weight of 503.05 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 42713065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).