1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea

C25H34N2O2 — CID 10023571

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(O)cc2)CCCC1
InChIInChI=1S/C25H34N2O2/c1-17(2)21-8-7-9-22(18(3)4)23(21)27-24(29)26-16-25(14-5-6-15-25)19-10-12-20(28)13-11-19/h7-13,17-18,28H,5-6,14-16H2,1-4H3,(H2,26,27,29)
InChIKeySITWDOURDRGUCS-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.27
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea (PubChem CID 10023571) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea
PubChem CID10023571
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(O)cc2)CCCC1
InChIInChI=1S/C25H34N2O2/c1-17(2)21-8-7-9-22(18(3)4)23(21)27-24(29)26-16-25(14-5-6-15-25)19-10-12-20(28)13-11-19/h7-13,17-18,28H,5-6,14-16H2,1-4H3,(H2,26,27,29)
InChIKeySITWDOURDRGUCS-UHFFFAOYSA-N
XLogP6.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.27
H-Bond Donors ≤ 53
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-(4-hydroxyphenyl)cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea (CID 10023571) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(O)cc2)CCCC1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea?
The InChIKey is SITWDOURDRGUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-17(2)21-8-7-9-22(18(3)4)23(21)27-24(29)26-16-25(14-5-6-15-25)19-10-12-20(28)13-11-19/h7-13,17-18,28H,5-6,14-16H2,1-4H3,(H2,26,27,29).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-hydroxyphenyl)cyclopentyl]methyl]urea has a molecular weight of 394.56 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 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-(4-hydroxyphenyl)cyclopentyl]methyl]urea is sourced from PubChem (CID 10023571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).