1-(4-acetylphenyl)-3-(1-cyanopropyl)urea

C13H15N3O2 — CID 61340054

IUPAC1-(4-acetylphenyl)-3-(1-cyanopropyl)urea
SMILESCCC(C#N)NC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H15N3O2/c1-3-11(8-14)15-13(18)16-12-6-4-10(5-7-12)9(2)17/h4-7,11H,3H2,1-2H3,(H2,15,16,18)
InChIKeyUNSIYKIDDSHIIM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.31
Rot. Bonds4

About 1-(4-acetylphenyl)-3-(1-cyanopropyl)urea

1-(4-acetylphenyl)-3-(1-cyanopropyl)urea (PubChem CID 61340054) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(1-cyanopropyl)urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(1-cyanopropyl)urea
PubChem CID61340054
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(4-acetylphenyl)-3-(1-cyanopropyl)urea
SMILESCCC(C#N)NC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H15N3O2/c1-3-11(8-14)15-13(18)16-12-6-4-10(5-7-12)9(2)17/h4-7,11H,3H2,1-2H3,(H2,15,16,18)
InChIKeyUNSIYKIDDSHIIM-UHFFFAOYSA-N
XLogP2.31
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylphenyl)-3-(3-methylpentan-2-yl)urea
CID 61466395
1-(1-cyanopropyl)-3-(3-fluorophenyl)urea
CID 61124603
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanamide
CID 103951096
1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
CID 61124405
1-(4-acetylphenyl)-3-octan-4-ylurea
CID 106025098
1-(4-acetylphenyl)-3-(4-cyanobutyl)urea
CID 63297190
1-(4-acetylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 103709885
1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea
CID 40857563
1-(4-acetylphenyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895413
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(1-cyanopropyl)urea?
The IUPAC name of 1-(4-acetylphenyl)-3-(1-cyanopropyl)urea (CID 61340054) is 1-(4-acetylphenyl)-3-(1-cyanopropyl)urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(1-cyanopropyl)urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(1-cyanopropyl)urea is CCC(C#N)NC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(1-cyanopropyl)urea?
The InChIKey is UNSIYKIDDSHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-11(8-14)15-13(18)16-12-6-4-10(5-7-12)9(2)17/h4-7,11H,3H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(4-acetylphenyl)-3-(1-cyanopropyl)urea?
1-(4-acetylphenyl)-3-(1-cyanopropyl)urea has a molecular weight of 245.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(1-cyanopropyl)urea is sourced from PubChem (CID 61340054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).