1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea

C17H28N2O3 — CID 111504474

IUPAC1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
SMILESCC(C)Oc1ccc(CNC(=O)NCCC(O)C(C)C)cc1
InChIInChI=1S/C17H28N2O3/c1-12(2)16(20)9-10-18-17(21)19-11-14-5-7-15(8-6-14)22-13(3)4/h5-8,12-13,16,20H,9-11H2,1-4H3,(H2,18,19,21)
InChIKeyGCCWQEWVUFOASZ-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.68
Rot. Bonds8

About 1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea

1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea (PubChem CID 111504474) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
PubChem CID111504474
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
SMILESCC(C)Oc1ccc(CNC(=O)NCCC(O)C(C)C)cc1
InChIInChI=1S/C17H28N2O3/c1-12(2)16(20)9-10-18-17(21)19-11-14-5-7-15(8-6-14)22-13(3)4/h5-8,12-13,16,20H,9-11H2,1-4H3,(H2,18,19,21)
InChIKeyGCCWQEWVUFOASZ-UHFFFAOYSA-N
XLogP2.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-propan-2-yloxyphenyl)methyl]-3-propylurea
CID 47218923
1-(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47024767
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
1-(3-hydroxy-4-methylpentyl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111505713
1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505046
2-amino-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 115152374
1-[(2-ethylphenyl)methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111506740
1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 111505196
1-[(4-fluorophenyl)methyl]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea
CID 60544210
1-(3-hydroxybutyl)-3-[(4-phenylmethoxyphenyl)methyl]urea
CID 111337141
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 33158981
N,N'-bis[(4-propan-2-yloxyphenyl)methyl]decanediamide
CID 43911135

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
The IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea (CID 111504474) is 1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
The canonical SMILES for 1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea is CC(C)Oc1ccc(CNC(=O)NCCC(O)C(C)C)cc1.
What is the InChIKey of 1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
The InChIKey is GCCWQEWVUFOASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12(2)16(20)9-10-18-17(21)19-11-14-5-7-15(8-6-14)22-13(3)4/h5-8,12-13,16,20H,9-11H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea has a molecular weight of 308.42 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea is sourced from PubChem (CID 111504474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).