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

C15H20N2O2 — CID 60814393

IUPAC1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C15H20N2O2/c1-15(2,3)17-14(19)16-13-9-6-8-12(11-13)7-4-5-10-18/h6,8-9,11,18H,5,10H2,1-3H3,(H2,16,17,19)
InChIKeyHLPCHGLQQNSXKX-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.34
Rot. Bonds2

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

1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea (PubChem CID 60814393) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
PubChem CID60814393
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C15H20N2O2/c1-15(2,3)17-14(19)16-13-9-6-8-12(11-13)7-4-5-10-18/h6,8-9,11,18H,5,10H2,1-3H3,(H2,16,17,19)
InChIKeyHLPCHGLQQNSXKX-UHFFFAOYSA-N
XLogP2.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
N-[3-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60804224
2-ethoxy-N-[3-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60803360
N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
CID 62590238
phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 60813714
N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide
CID 79157672
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60804759
1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea
CID 60804851
3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
CID 79975769
1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea
CID 60804841
1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea (CID 60814393) is 1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea is CC(C)(C)NC(=O)Nc1cccc(C#CCCO)c1.
What is the InChIKey of 1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea?
The InChIKey is HLPCHGLQQNSXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,3)17-14(19)16-13-9-6-8-12(11-13)7-4-5-10-18/h6,8-9,11,18H,5,10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea?
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea has a molecular weight of 260.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea is sourced from PubChem (CID 60814393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).