1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea

C16H22N2O2 — CID 60814559

IUPAC1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea
SMILESCCCCNC(=O)Nc1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C16H22N2O2/c1-3-4-10-17-16(20)18-15-9-8-14(13(2)12-15)7-5-6-11-19/h8-9,12,19H,3-4,6,10-11H2,1-2H3,(H2,17,18,20)
InChIKeyLHRGQHCXTSBVLM-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.65
Rot. Bonds5

About 1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea

1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea (PubChem CID 60814559) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea
PubChem CID60814559
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea
SMILESCCCCNC(=O)Nc1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C16H22N2O2/c1-3-4-10-17-16(20)18-15-9-8-14(13(2)12-15)7-5-6-11-19/h8-9,12,19H,3-4,6,10-11H2,1-2H3,(H2,17,18,20)
InChIKeyLHRGQHCXTSBVLM-UHFFFAOYSA-N
XLogP2.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 63333834
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-3-methoxypropanamide
CID 62590421
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 60815059
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]octanamide
CID 60803124
4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride
CID 2757353
ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
CID 55201745
N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
CID 113396880
1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 65435292
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 60805127
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 60804766

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea?
The IUPAC name of 1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea (CID 60814559) is 1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea?
The canonical SMILES for 1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea is CCCCNC(=O)Nc1ccc(C#CCCO)c(C)c1.
What is the InChIKey of 1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea?
The InChIKey is LHRGQHCXTSBVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-4-10-17-16(20)18-15-9-8-14(13(2)12-15)7-5-6-11-19/h8-9,12,19H,3-4,6,10-11H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea?
1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea has a molecular weight of 274.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea is sourced from PubChem (CID 60814559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).