[(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea

C11H14ClN3O — CID 5380292

IUPAC[(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea
SMILESC/C(CCc1cccc(Cl)c1)=N\NC(N)=O
InChIInChI=1S/C11H14ClN3O/c1-8(14-15-11(13)16)5-6-9-3-2-4-10(12)7-9/h2-4,7H,5-6H2,1H3,(H3,13,15,16)/b14-8+
InChIKeyHCRPYSXEDHXRLY-RIYZIHGNSA-N
MW239.71 g/mol
LogP2.32
Rot. Bonds4

About [(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea

[(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea (PubChem CID 5380292) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is [(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea.

Molecular Properties

Compound Name[(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea
PubChem CID5380292
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name[(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea
SMILESC/C(CCc1cccc(Cl)c1)=N\NC(N)=O
InChIInChI=1S/C11H14ClN3O/c1-8(14-15-11(13)16)5-6-9-3-2-4-10(12)7-9/h2-4,7H,5-6H2,1H3,(H3,13,15,16)/b14-8+
InChIKeyHCRPYSXEDHXRLY-RIYZIHGNSA-N
XLogP2.32
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)ethylurea
CID 127513466
N'-[(Z)-4-phenylbutan-2-ylideneamino]oxamide
CID 9120882
3-(3-chlorophenyl)propanoate
CID 6946708
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
N-(2-aminoethyl)-3-(3-chlorophenyl)propanamide
CID 94684838
(3E)-3-(carbamoylhydrazinylidene)-N-(4-chlorophenyl)butanamide
CID 6091907
N-(3-chlorophenyl)-N'-[(E)-4-(furan-2-yl)butan-2-ylideneamino]butanediamide
CID 7308868
2-(2-bromo-4-chloroanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide
CID 7228655
methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate
CID 9075450
2-(3-chloroanilino)-N-[4-(furan-2-yl)butan-2-ylideneamino]acetamide
CID 19579859
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea?
The IUPAC name of [(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea (CID 5380292) is [(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea.
What is the SMILES notation for [(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea?
The canonical SMILES for [(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea is C/C(CCc1cccc(Cl)c1)=N\NC(N)=O.
What is the InChIKey of [(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea?
The InChIKey is HCRPYSXEDHXRLY-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-8(14-15-11(13)16)5-6-9-3-2-4-10(12)7-9/h2-4,7H,5-6H2,1H3,(H3,13,15,16)/b14-8+.
What are the key properties of [(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea?
[(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea has a molecular weight of 239.71 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea is sourced from PubChem (CID 5380292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).