1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea

C23H27ClN2O — CID 166369650

IUPAC1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea
SMILESO=C(NCC1CCc2ccccc2CC1)NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H27ClN2O/c24-21-11-9-19(10-12-21)20-13-22(14-20)26-23(27)25-15-16-5-7-17-3-1-2-4-18(17)8-6-16/h1-4,9-12,16,20,22H,5-8,13-15H2,(H2,25,26,27)
InChIKeyBJWOMSPDHTVWQG-UHFFFAOYSA-N
MW382.94 g/mol
LogP5.08
Rot. Bonds4

About 1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea

1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea (PubChem CID 166369650) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea
PubChem CID166369650
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea
SMILESO=C(NCC1CCc2ccccc2CC1)NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H27ClN2O/c24-21-11-9-19(10-12-21)20-13-22(14-20)26-23(27)25-15-16-5-7-17-3-1-2-4-18(17)8-6-16/h1-4,9-12,16,20,22H,5-8,13-15H2,(H2,25,26,27)
InChIKeyBJWOMSPDHTVWQG-UHFFFAOYSA-N
XLogP5.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea?
The IUPAC name of 1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea (CID 166369650) is 1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea is O=C(NCC1CCc2ccccc2CC1)NC1CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea?
The InChIKey is BJWOMSPDHTVWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O/c24-21-11-9-19(10-12-21)20-13-22(14-20)26-23(27)25-15-16-5-7-17-3-1-2-4-18(17)8-6-16/h1-4,9-12,16,20,22H,5-8,13-15H2,(H2,25,26,27).
What are the key properties of 1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea?
1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea has a molecular weight of 382.94 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)cyclobutyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea is sourced from PubChem (CID 166369650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).