1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea

C28H29N3O3 — CID 156827900

IUPAC1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea
SMILESO=C(Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1)NC1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H29N3O3/c32-27-19-34-26-17-24(15-16-25(26)31(27)18-20-7-3-1-4-8-20)30-28(33)29-23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1-10,15-17,22-23H,11-14,18-19H2,(H2,29,30,33)
InChIKeyYVCZGZIBWWTCMU-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.46
Rot. Bonds5

About 1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea

1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea (PubChem CID 156827900) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea.

Molecular Properties

Compound Name1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea
PubChem CID156827900
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea
SMILESO=C(Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1)NC1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H29N3O3/c32-27-19-34-26-17-24(15-16-25(26)31(27)18-20-7-3-1-4-8-20)30-28(33)29-23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1-10,15-17,22-23H,11-14,18-19H2,(H2,29,30,33)
InChIKeyYVCZGZIBWWTCMU-UHFFFAOYSA-N
XLogP5.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(1H-indol-6-yl)urea
CID 156828159
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
N-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)thiophene-2-carboxamide
CID 3231761
1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
CID 170748157
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
CID 156871886
2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 156781366
2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 156781373
ethyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]piperidine-1-carboxylate
CID 72888952
3-oxo-4-(2-phenylethyl)-N-(4-phenylmethoxycyclohexyl)-1,4-benzoxazine-7-carboxamide
CID 139779581
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-cyclopropylbenzamide
CID 3663025

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea?
The IUPAC name of 1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea (CID 156827900) is 1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea.
What is the SMILES notation for 1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea?
The canonical SMILES for 1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea is O=C(Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1)NC1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea?
The InChIKey is YVCZGZIBWWTCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-27-19-34-26-17-24(15-16-25(26)31(27)18-20-7-3-1-4-8-20)30-28(33)29-23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1-10,15-17,22-23H,11-14,18-19H2,(H2,29,30,33).
What are the key properties of 1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea?
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea has a molecular weight of 455.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea is sourced from PubChem (CID 156827900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).