1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea

C32H40N2O2 — CID 11755096

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(OCc3ccccc3)c2)CCCC1
InChIInChI=1S/C32H40N2O2/c1-23(2)28-16-11-17-29(24(3)4)30(28)34-31(35)33-22-32(18-8-9-19-32)26-14-10-15-27(20-26)36-21-25-12-6-5-7-13-25/h5-7,10-17,20,23-24H,8-9,18-19,21-22H2,1-4H3,(H2,33,34,35)
InChIKeyKETRASYQQVHMLH-UHFFFAOYSA-N
MW484.68 g/mol
LogP8.15
Rot. Bonds9

About 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea (PubChem CID 11755096) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea
PubChem CID11755096
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(OCc3ccccc3)c2)CCCC1
InChIInChI=1S/C32H40N2O2/c1-23(2)28-16-11-17-29(24(3)4)30(28)34-31(35)33-22-32(18-8-9-19-32)26-14-10-15-27(20-26)36-21-25-12-6-5-7-13-25/h5-7,10-17,20,23-24H,8-9,18-19,21-22H2,1-4H3,(H2,33,34,35)
InChIKeyKETRASYQQVHMLH-UHFFFAOYSA-N
XLogP8.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea (CID 11755096) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(OCc3ccccc3)c2)CCCC1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea?
The InChIKey is KETRASYQQVHMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-23(2)28-16-11-17-29(24(3)4)30(28)34-31(35)33-22-32(18-8-9-19-32)26-14-10-15-27(20-26)36-21-25-12-6-5-7-13-25/h5-7,10-17,20,23-24H,8-9,18-19,21-22H2,1-4H3,(H2,33,34,35).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea has a molecular weight of 484.68 g/mol, XLogP of 8.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-phenylmethoxyphenyl)cyclopentyl]methyl]urea is sourced from PubChem (CID 11755096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).