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

C26H36N2O2 — CID 10476581

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(CO)cc2)CCCC1
InChIInChI=1S/C26H36N2O2/c1-18(2)22-8-7-9-23(19(3)4)24(22)28-25(30)27-17-26(14-5-6-15-26)21-12-10-20(16-29)11-13-21/h7-13,18-19,29H,5-6,14-17H2,1-4H3,(H2,27,28,30)
InChIKeyHOVBKQVTAZGTHJ-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.06
Rot. Bonds7

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

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea (PubChem CID 10476581) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea
PubChem CID10476581
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(CO)cc2)CCCC1
InChIInChI=1S/C26H36N2O2/c1-18(2)22-8-7-9-23(19(3)4)24(22)28-25(30)27-17-26(14-5-6-15-26)21-12-10-20(16-29)11-13-21/h7-13,18-19,29H,5-6,14-17H2,1-4H3,(H2,27,28,30)
InChIKeyHOVBKQVTAZGTHJ-UHFFFAOYSA-N
XLogP6.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.06
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-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea (CID 10476581) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(CO)cc2)CCCC1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea?
The InChIKey is HOVBKQVTAZGTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-18(2)22-8-7-9-23(19(3)4)24(22)28-25(30)27-17-26(14-5-6-15-26)21-12-10-20(16-29)11-13-21/h7-13,18-19,29H,5-6,14-17H2,1-4H3,(H2,27,28,30).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea has a molecular weight of 408.59 g/mol, XLogP of 6.06, 7 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-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea is sourced from PubChem (CID 10476581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).