1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea

C13H20N2O3 — CID 19804452

IUPAC1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea
SMILESCCCCOc1ccc(C(C)NC(=O)NO)cc1
InChIInChI=1S/C13H20N2O3/c1-3-4-9-18-12-7-5-11(6-8-12)10(2)14-13(16)15-17/h5-8,10,17H,3-4,9H2,1-2H3,(H2,14,15,16)
InChIKeyOPELBVUNBPCPAS-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.61
Rot. Bonds6

About 1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea

1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea (PubChem CID 19804452) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea.

Molecular Properties

Compound Name1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea
PubChem CID19804452
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea
SMILESCCCCOc1ccc(C(C)NC(=O)NO)cc1
InChIInChI=1S/C13H20N2O3/c1-3-4-9-18-12-7-5-11(6-8-12)10(2)14-13(16)15-17/h5-8,10,17H,3-4,9H2,1-2H3,(H2,14,15,16)
InChIKeyOPELBVUNBPCPAS-UHFFFAOYSA-N
XLogP2.61
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(4-butoxyphenyl)ethyl]hydrazine
CID 98014048
4-butoxy-N-[(1R)-1-pyridin-4-ylethyl]benzamide
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1-[1-(4-ethoxyphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110892427
2-(4-butoxyanilino)-N-(1-phenylethyl)acetamide
CID 54820323
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate
CID 50929534
N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 100558104
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
3-(4-ethylphenoxy)-N-[1-(4-ethylphenyl)ethyl]propanamide
CID 108795767
2-amino-N-[1-(4-ethoxyphenyl)ethyl]hexanamide
CID 60854414
N-ethyl-1-(4-hexoxyphenyl)ethanamine
CID 43279274
3-(4-butoxyphenyl)-4-methylpentan-2-one
CID 154210646

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea?
The IUPAC name of 1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea (CID 19804452) is 1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea.
What is the SMILES notation for 1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea?
The canonical SMILES for 1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea is CCCCOc1ccc(C(C)NC(=O)NO)cc1.
What is the InChIKey of 1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea?
The InChIKey is OPELBVUNBPCPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-4-9-18-12-7-5-11(6-8-12)10(2)14-13(16)15-17/h5-8,10,17H,3-4,9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea?
1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea has a molecular weight of 252.31 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea is sourced from PubChem (CID 19804452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).