1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea

C14H18N2O2 — CID 82766205

IUPAC1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea
SMILESCc1ccc(C#CCO)c(NC(=O)NC(C)C)c1
InChIInChI=1S/C14H18N2O2/c1-10(2)15-14(18)16-13-9-11(3)6-7-12(13)5-4-8-17/h6-7,9-10,17H,8H2,1-3H3,(H2,15,16,18)
InChIKeyFEVLNTCBJJZLIV-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.87
Rot. Bonds2

About 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea

1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea (PubChem CID 82766205) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea
PubChem CID82766205
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea
SMILESCc1ccc(C#CCO)c(NC(=O)NC(C)C)c1
InChIInChI=1S/C14H18N2O2/c1-10(2)15-14(18)16-13-9-11(3)6-7-12(13)5-4-8-17/h6-7,9-10,17H,8H2,1-3H3,(H2,15,16,18)
InChIKeyFEVLNTCBJJZLIV-UHFFFAOYSA-N
XLogP1.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.87
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

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylpropanamide
CID 82767041
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylbutanamide
CID 82766895
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylpentanamide
CID 82766423
1-cyclohexyl-3-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]urea
CID 82750019
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-3-propan-2-ylurea
CID 60803087
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
CID 114875840
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]cyclobutanecarboxamide
CID 82767269
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide
CID 60803475
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 82766739
2-ethyl-N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]hexanamide
CID 82747365
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021924

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea (CID 82766205) is 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea is Cc1ccc(C#CCO)c(NC(=O)NC(C)C)c1.
What is the InChIKey of 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea?
The InChIKey is FEVLNTCBJJZLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(2)15-14(18)16-13-9-11(3)6-7-12(13)5-4-8-17/h6-7,9-10,17H,8H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea?
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea has a molecular weight of 246.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea is sourced from PubChem (CID 82766205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).