1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate

C29H39N5O4 — CID 169263396

IUPAC1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate
SMILESCC(C)OC(N)=O.O=C(NCc1ccccc1)Nc1ccc(-c2cnc(C3CCCCC3)n2CCO)cc1
InChIInChI=1S/C25H30N4O2.C4H9NO2/c30-16-15-29-23(18-26-24(29)21-9-5-2-6-10-21)20-11-13-22(14-12-20)28-25(31)27-17-19-7-3-1-4-8-19;1-3(2)7-4(5)6/h1,3-4,7-8,11-14,18,21,30H,2,5-6,9-10,15-17H2,(H2,27,28,31);3H,1-2H3,(H2,5,6)
InChIKeyIQTKSYIKMFQBJF-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.40
Rot. Bonds8

About 1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate

1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate (PubChem CID 169263396) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate.

Molecular Properties

Compound Name1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate
PubChem CID169263396
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate
SMILESCC(C)OC(N)=O.O=C(NCc1ccccc1)Nc1ccc(-c2cnc(C3CCCCC3)n2CCO)cc1
InChIInChI=1S/C25H30N4O2.C4H9NO2/c30-16-15-29-23(18-26-24(29)21-9-5-2-6-10-21)20-11-13-22(14-12-20)28-25(31)27-17-19-7-3-1-4-8-19;1-3(2)7-4(5)6/h1,3-4,7-8,11-14,18,21,30H,2,5-6,9-10,15-17H2,(H2,27,28,31);3H,1-2H3,(H2,5,6)
InChIKeyIQTKSYIKMFQBJF-UHFFFAOYSA-N
XLogP5.40
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate?
The IUPAC name of 1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate (CID 169263396) is 1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate.
What is the SMILES notation for 1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate?
The canonical SMILES for 1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate is CC(C)OC(N)=O.O=C(NCc1ccccc1)Nc1ccc(-c2cnc(C3CCCCC3)n2CCO)cc1.
What is the InChIKey of 1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate?
The InChIKey is IQTKSYIKMFQBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.C4H9NO2/c30-16-15-29-23(18-26-24(29)21-9-5-2-6-10-21)20-11-13-22(14-12-20)28-25(31)27-17-19-7-3-1-4-8-19;1-3(2)7-4(5)6/h1,3-4,7-8,11-14,18,21,30H,2,5-6,9-10,15-17H2,(H2,27,28,31);3H,1-2H3,(H2,5,6).
What are the key properties of 1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate?
1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate has a molecular weight of 521.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate is sourced from PubChem (CID 169263396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).