1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea

C30H35ClN2O2 — CID 67698698

IUPAC1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C30H35ClN2O2/c1-21-18-22(2)29(23(3)19-21)32-30(34)33(26-8-6-4-5-7-9-26)20-24-10-14-27(15-11-24)35-28-16-12-25(31)13-17-28/h10-19,26H,4-9,20H2,1-3H3,(H,32,34)
InChIKeyUCOPSPBQINSOHA-UHFFFAOYSA-N
MW491.08 g/mol
LogP8.81
Rot. Bonds6

About 1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea

1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea (PubChem CID 67698698) has the molecular formula C30H35ClN2O2 and a molecular weight of 491.08 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
PubChem CID67698698
Molecular FormulaC30H35ClN2O2
Molecular Weight491.08 g/mol
Exact Mass490.24
IUPAC Name1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C30H35ClN2O2/c1-21-18-22(2)29(23(3)19-21)32-30(34)33(26-8-6-4-5-7-9-26)20-24-10-14-27(15-11-24)35-28-16-12-25(31)13-17-28/h10-19,26H,4-9,20H2,1-3H3,(H,32,34)
InChIKeyUCOPSPBQINSOHA-UHFFFAOYSA-N
XLogP8.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
CID 19936129
N-[4-[[cycloheptyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]methyl]phenyl]benzamide
CID 67699000
1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
CID 67701164
1-cycloheptyl-1-[(4-imidazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10574677
1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
CID 67698574
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 67700978
1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 11797651
1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10597258
1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10647055
2-[cyclohexyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 4818302
2-[cycloheptyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16577746
2-[[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8622472

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea (CID 67698698) is 1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is UCOPSPBQINSOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O2/c1-21-18-22(2)29(23(3)19-21)32-30(34)33(26-8-6-4-5-7-9-26)20-24-10-14-27(15-11-24)35-28-16-12-25(31)13-17-28/h10-19,26H,4-9,20H2,1-3H3,(H,32,34).
What are the key properties of 1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 491.08 g/mol, XLogP of 8.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 67698698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).