1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea

C28H35N3O — CID 10502724

IUPAC1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-n3cccc3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H35N3O/c1-21-18-22(2)27(23(3)19-21)29-28(32)31(26-10-6-4-5-7-11-26)20-24-12-14-25(15-13-24)30-16-8-9-17-30/h8-9,12-19,26H,4-7,10-11,20H2,1-3H3,(H,29,32)
InChIKeyMRSQHXGNWFPSII-UHFFFAOYSA-N
MW429.61 g/mol
LogP7.16
Rot. Bonds5

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

1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10502724) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10502724
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-n3cccc3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H35N3O/c1-21-18-22(2)27(23(3)19-21)29-28(32)31(26-10-6-4-5-7-11-26)20-24-12-14-25(15-13-24)30-16-8-9-17-30/h8-9,12-19,26H,4-7,10-11,20H2,1-3H3,(H,29,32)
InChIKeyMRSQHXGNWFPSII-UHFFFAOYSA-N
XLogP7.16
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10502724) is 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(-n3cccc3)cc2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is MRSQHXGNWFPSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-21-18-22(2)27(23(3)19-21)29-28(32)31(26-10-6-4-5-7-11-26)20-24-12-14-25(15-13-24)30-16-8-9-17-30/h8-9,12-19,26H,4-7,10-11,20H2,1-3H3,(H,29,32).
What are the key properties of 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 429.61 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10502724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).