1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea

C17H28N2O2 — CID 61478879

IUPAC1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea
SMILESCCCCCCC(C)NC(=O)Nc1cccc(C(C)O)c1
InChIInChI=1S/C17H28N2O2/c1-4-5-6-7-9-13(2)18-17(21)19-16-11-8-10-15(12-16)14(3)20/h8,10-14,20H,4-7,9H2,1-3H3,(H2,18,19,21)
InChIKeyRONWQIAORRUECL-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.22
Rot. Bonds8

About 1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea

1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea (PubChem CID 61478879) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea
PubChem CID61478879
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea
SMILESCCCCCCC(C)NC(=O)Nc1cccc(C(C)O)c1
InChIInChI=1S/C17H28N2O2/c1-4-5-6-7-9-13(2)18-17(21)19-16-11-8-10-15(12-16)14(3)20/h8,10-14,20H,4-7,9H2,1-3H3,(H2,18,19,21)
InChIKeyRONWQIAORRUECL-UHFFFAOYSA-N
XLogP4.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-hydroxyethyl)phenyl]-3-(3-methylpentan-2-yl)urea
CID 61466439
1-(3-ethylpentan-2-yl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 63836496
1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
CID 61471630
1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea
CID 62200638
1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
CID 70999279
1,1-dibutyl-3-[3-(1-hydroxyethyl)phenyl]urea
CID 61348218
N-ethyl-2-[[3-(1-hydroxyethyl)phenyl]carbamoylamino]-N-methylpropanamide
CID 103113367
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
1-butan-2-yl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 61341261
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
1-[(2R)-heptan-2-yl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 94784827
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea?
The IUPAC name of 1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea (CID 61478879) is 1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea?
The canonical SMILES for 1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea is CCCCCCC(C)NC(=O)Nc1cccc(C(C)O)c1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea?
The InChIKey is RONWQIAORRUECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-5-6-7-9-13(2)18-17(21)19-16-11-8-10-15(12-16)14(3)20/h8,10-14,20H,4-7,9H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea?
1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea has a molecular weight of 292.42 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea is sourced from PubChem (CID 61478879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).