1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate

C24H31ClN2O4 — CID 143736753

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate
SMILESCC(C)OC=O.COc1ccc(Cl)cc1NC(=O)Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H23ClN2O2.C4H8O2/c1-25-19-12-9-16(21)13-18(19)23-20(24)22-17-10-7-15(8-11-17)14-5-3-2-4-6-14;1-4(2)6-3-5/h7-14H,2-6H2,1H3,(H2,22,23,24);3-4H,1-2H3
InChIKeySSPTXTSXKNPHMY-UHFFFAOYSA-N
MW446.98 g/mol
LogP6.61
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate

1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate (PubChem CID 143736753) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate
PubChem CID143736753
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate
SMILESCC(C)OC=O.COc1ccc(Cl)cc1NC(=O)Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H23ClN2O2.C4H8O2/c1-25-19-12-9-16(21)13-18(19)23-20(24)22-17-10-7-15(8-11-17)14-5-3-2-4-6-14;1-4(2)6-3-5/h7-14H,2-6H2,1H3,(H2,22,23,24);3-4H,1-2H3
InChIKeySSPTXTSXKNPHMY-UHFFFAOYSA-N
XLogP6.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-cyclopentylbenzamide
CID 17180685
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(cyclooctylamino)propanamide
CID 7509630
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(cyclohexylamino)propanamide
CID 40602408
1-[4-(4-hydroxycyclohexyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 71072413
4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 59278786
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
N-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-2-fluorobenzamide
CID 141024299
2-(5-chloro-2-methoxyanilino)-N-cyclohexylpropanamide
CID 43083885
5-chloro-N'-(4-cyclohexylphenyl)sulfonyl-2-methoxybenzohydrazide
CID 8615574
1-(5-chloro-2-methoxyphenyl)-3-(3,4-diethoxyphenyl)urea
CID 108875508
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 44640765

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate (CID 143736753) is 1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate is CC(C)OC=O.COc1ccc(Cl)cc1NC(=O)Nc1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate?
The InChIKey is SSPTXTSXKNPHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2.C4H8O2/c1-25-19-12-9-16(21)13-18(19)23-20(24)22-17-10-7-15(8-11-17)14-5-3-2-4-6-14;1-4(2)6-3-5/h7-14H,2-6H2,1H3,(H2,22,23,24);3-4H,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate?
1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate has a molecular weight of 446.98 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(4-cyclohexylphenyl)urea;propan-2-yl formate is sourced from PubChem (CID 143736753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).