1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea

C13H19N3O2 — CID 43210707

IUPAC1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccccc1/C(C)=N/O
InChIInChI=1S/C13H19N3O2/c1-3-4-9-14-13(17)15-12-8-6-5-7-11(12)10(2)16-18/h5-8,18H,3-4,9H2,1-2H3,(H2,14,15,17)/b16-10+
InChIKeyVHIXWPZYXNKEFE-MHWRWJLKSA-N
MW249.31 g/mol
LogP2.81
Rot. Bonds5

About 1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea

1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea (PubChem CID 43210707) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea
PubChem CID43210707
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccccc1/C(C)=N/O
InChIInChI=1S/C13H19N3O2/c1-3-4-9-14-13(17)15-12-8-6-5-7-11(12)10(2)16-18/h5-8,18H,3-4,9H2,1-2H3,(H2,14,15,17)/b16-10+
InChIKeyVHIXWPZYXNKEFE-MHWRWJLKSA-N
XLogP2.81
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
N-[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]acetamide
CID 71323651
2-ethyl-N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]butanamide
CID 24707294
[2-(butylcarbamoylamino)phenyl]methyl acetate
CID 174857263
N-butyl-2-(phenylcarbamoylamino)benzamide
CID 19629104
N-butyl-2-(propan-2-ylcarbamoylamino)benzamide
CID 46585555
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-methylbutanamide
CID 24702530
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methoxyacetamide
CID 24697766
1-(2-aminophenyl)-3-nonylurea
CID 177454724
1-butyl-3-(2-phenoxyphenyl)urea
CID 604054
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
N-[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 77115179

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea?
The IUPAC name of 1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea (CID 43210707) is 1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea?
The canonical SMILES for 1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea is CCCCNC(=O)Nc1ccccc1/C(C)=N/O.
What is the InChIKey of 1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea?
The InChIKey is VHIXWPZYXNKEFE-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-4-9-14-13(17)15-12-8-6-5-7-11(12)10(2)16-18/h5-8,18H,3-4,9H2,1-2H3,(H2,14,15,17)/b16-10+.
What are the key properties of 1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea?
1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea has a molecular weight of 249.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea is sourced from PubChem (CID 43210707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).