1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea

C14H23N3O — CID 63836426

IUPAC1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea
SMILESCCC(CC)C(C)NC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C14H23N3O/c1-4-11(5-2)10(3)16-14(18)17-13-8-6-12(15)7-9-13/h6-11H,4-5,15H2,1-3H3,(H2,16,17,18)
InChIKeyCFGJMXHTIXJMSF-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.21
Rot. Bonds5

About 1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea

1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea (PubChem CID 63836426) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea
PubChem CID63836426
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea
SMILESCCC(CC)C(C)NC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C14H23N3O/c1-4-11(5-2)10(3)16-14(18)17-13-8-6-12(15)7-9-13/h6-11H,4-5,15H2,1-3H3,(H2,16,17,18)
InChIKeyCFGJMXHTIXJMSF-UHFFFAOYSA-N
XLogP3.21
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(3-ethylpentan-2-yl)benzamide
CID 55261321
2-[(4-aminophenyl)carbamoylamino]propanamide
CID 43545745
1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea
CID 113486517
1-(3-ethylpentan-2-yl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 63836496
2-[(4-aminophenyl)carbamoylamino]-N,N-dimethylpropanamide
CID 54955307
1-(4-acetylphenyl)-3-(3-methylpentan-2-yl)urea
CID 61466395
5-amino-N-(3-ethylpentan-2-yl)pyridine-2-carboxamide
CID 81317024
3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea
CID 43469114
1-(4-aminophenyl)-3-butylurea
CID 28785616
5-amino-N-(3-ethylpentan-2-yl)-2-fluorobenzamide
CID 63843251
methyl (2R,3S)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 7678082
methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 945899

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea (CID 63836426) is 1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea is CCC(CC)C(C)NC(=O)Nc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea?
The InChIKey is CFGJMXHTIXJMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-11(5-2)10(3)16-14(18)17-13-8-6-12(15)7-9-13/h6-11H,4-5,15H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea?
1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea has a molecular weight of 249.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea is sourced from PubChem (CID 63836426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).