1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea

C12H16ClFN4O2 — CID 11381118

IUPAC1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea
SMILESCCC(N)C(=O)NNC(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFN4O2/c1-2-10(15)11(19)17-18-12(20)16-6-7-8(13)4-3-5-9(7)14/h3-5,10H,2,6,15H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyZMTYFEPKFZVZIU-UHFFFAOYSA-N
MW302.74 g/mol
LogP1.05
Rot. Bonds4

About 1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea

1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea (PubChem CID 11381118) has the molecular formula C12H16ClFN4O2 and a molecular weight of 302.74 g/mol. Its IUPAC name is 1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea
PubChem CID11381118
Molecular FormulaC12H16ClFN4O2
Molecular Weight302.74 g/mol
Exact Mass302.09
IUPAC Name1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea
SMILESCCC(N)C(=O)NNC(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFN4O2/c1-2-10(15)11(19)17-18-12(20)16-6-7-8(13)4-3-5-9(7)14/h3-5,10H,2,6,15H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyZMTYFEPKFZVZIU-UHFFFAOYSA-N
XLogP1.05
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea
CID 11426966
N-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyacetamide
CID 82127264
1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea
CID 58917814
(2S)-2-amino-N-[(2,6-dichlorophenyl)methyl]propanamide
CID 66568204
(2S)-2-amino-N-[(2-fluorophenyl)methyl]butanamide
CID 79025489
1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea
CID 69142316
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
(2-chloro-6-fluorophenyl)methyl 2-aminopropanoate
CID 82115903
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate
CID 94698209
2-amino-N-(2-bromo-6-fluorophenyl)butanamide
CID 107599827

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea?
The IUPAC name of 1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea (CID 11381118) is 1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea is CCC(N)C(=O)NNC(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea?
The InChIKey is ZMTYFEPKFZVZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN4O2/c1-2-10(15)11(19)17-18-12(20)16-6-7-8(13)4-3-5-9(7)14/h3-5,10H,2,6,15H2,1H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea?
1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea has a molecular weight of 302.74 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea is sourced from PubChem (CID 11381118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).