1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea

C15H20N2O2 — CID 63333834

IUPAC1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(C)c(C#CCCO)c1
InChIInChI=1S/C15H20N2O2/c1-3-9-16-15(19)17-14-8-7-12(2)13(11-14)6-4-5-10-18/h7-8,11,18H,3,5,9-10H2,1-2H3,(H2,16,17,19)
InChIKeyMTLNHHKWAMPOBR-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.26
Rot. Bonds4

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

1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea (PubChem CID 63333834) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea.

Molecular Properties

Compound Name1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
PubChem CID63333834
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(C)c(C#CCCO)c1
InChIInChI=1S/C15H20N2O2/c1-3-9-16-15(19)17-14-8-7-12(2)13(11-14)6-4-5-10-18/h7-8,11,18H,3,5,9-10H2,1-2H3,(H2,16,17,19)
InChIKeyMTLNHHKWAMPOBR-UHFFFAOYSA-N
XLogP2.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea
CID 60814559
ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
CID 55201745
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 60815059
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide
CID 55201169
1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 65435292
2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
CID 63334317
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 63334275
2-chloro-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 106688725
1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propylurea
CID 54923015
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
CID 63333873
methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 104780900
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 60816255

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea?
The IUPAC name of 1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea (CID 63333834) is 1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea.
What is the SMILES notation for 1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea?
The canonical SMILES for 1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea is CCCNC(=O)Nc1ccc(C)c(C#CCCO)c1.
What is the InChIKey of 1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea?
The InChIKey is MTLNHHKWAMPOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-9-16-15(19)17-14-8-7-12(2)13(11-14)6-4-5-10-18/h7-8,11,18H,3,5,9-10H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea?
1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea has a molecular weight of 260.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea is sourced from PubChem (CID 63333834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).