1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea

C13H15N3O2 — CID 62093530

IUPAC1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
SMILESCC(=O)c1cccc(NC(=O)NC(C)CC#N)c1
InChIInChI=1S/C13H15N3O2/c1-9(6-7-14)15-13(18)16-12-5-3-4-11(8-12)10(2)17/h3-5,8-9H,6H2,1-2H3,(H2,15,16,18)
InChIKeyUACKMMIPKADNTN-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.31
Rot. Bonds4

About 1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea

1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea (PubChem CID 62093530) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
PubChem CID62093530
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
SMILESCC(=O)c1cccc(NC(=O)NC(C)CC#N)c1
InChIInChI=1S/C13H15N3O2/c1-9(6-7-14)15-13(18)16-12-5-3-4-11(8-12)10(2)17/h3-5,8-9H,6H2,1-2H3,(H2,15,16,18)
InChIKeyUACKMMIPKADNTN-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-(3-acetylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 47032107
1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65312663
N-[3-(1-cyanopropan-2-ylamino)phenyl]acetamide
CID 60914306
1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea
CID 62089411
(2S)-2-[(3-acetylphenyl)carbamoylamino]-N-phenylpropanamide
CID 95325032
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate
CID 124619225
(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194431
3-[(3-acetylphenyl)carbamoylamino]-N-propan-2-ylpropanamide
CID 115581776
N-(3-acetylphenyl)propanamide
CID 903063

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea?
The IUPAC name of 1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea (CID 62093530) is 1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea is CC(=O)c1cccc(NC(=O)NC(C)CC#N)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea?
The InChIKey is UACKMMIPKADNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(6-7-14)15-13(18)16-12-5-3-4-11(8-12)10(2)17/h3-5,8-9H,6H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea?
1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)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-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea is sourced from PubChem (CID 62093530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).