(2-phenylbutanoylamino)urea

C11H15N3O2 — CID 63946462

IUPAC(2-phenylbutanoylamino)urea
SMILESCCC(C(=O)NNC(N)=O)c1ccccc1
InChIInChI=1S/C11H15N3O2/c1-2-9(8-6-4-3-5-7-8)10(15)13-14-11(12)16/h3-7,9H,2H2,1H3,(H,13,15)(H3,12,14,16)
InChIKeyZSMZHIHCCFGJEQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.88
Rot. Bonds3

About (2-phenylbutanoylamino)urea

(2-phenylbutanoylamino)urea (PubChem CID 63946462) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2-phenylbutanoylamino)urea.

Molecular Properties

Compound Name(2-phenylbutanoylamino)urea
PubChem CID63946462
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name(2-phenylbutanoylamino)urea
SMILESCCC(C(=O)NNC(N)=O)c1ccccc1
InChIInChI=1S/C11H15N3O2/c1-2-9(8-6-4-3-5-7-8)10(15)13-14-11(12)16/h3-7,9H,2H2,1H3,(H,13,15)(H3,12,14,16)
InChIKeyZSMZHIHCCFGJEQ-UHFFFAOYSA-N
XLogP0.88
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N'-(2-phenylbutanoyl)butanehydrazide
CID 43020201
(2R)-2-phenylbutanamide
CID 139147476
(2S)-N-ethoxy-2-phenylbutanamide
CID 94018307
2-fluoro-N'-(2-phenylbutanoyl)benzohydrazide
CID 51145365
N-(4-hydroxyphenyl)-2-phenylbutanamide
CID 17708
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7811318
N-(2-bromoethyl)-2-phenylbutanamide
CID 4632577
(2R)-N-methylsulfonyl-2-phenylbutanamide
CID 94188019
ethyl (2-phenylbutanoylamino) carbonate
CID 177376021
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide
CID 55101948
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651

Frequently Asked Questions

What is the IUPAC name of (2-phenylbutanoylamino)urea?
The IUPAC name of (2-phenylbutanoylamino)urea (CID 63946462) is (2-phenylbutanoylamino)urea.
What is the SMILES notation for (2-phenylbutanoylamino)urea?
The canonical SMILES for (2-phenylbutanoylamino)urea is CCC(C(=O)NNC(N)=O)c1ccccc1.
What is the InChIKey of (2-phenylbutanoylamino)urea?
The InChIKey is ZSMZHIHCCFGJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-2-9(8-6-4-3-5-7-8)10(15)13-14-11(12)16/h3-7,9H,2H2,1H3,(H,13,15)(H3,12,14,16).
What are the key properties of (2-phenylbutanoylamino)urea?
(2-phenylbutanoylamino)urea has a molecular weight of 221.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylbutanoylamino)urea is sourced from PubChem (CID 63946462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).