N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide

C12H16ClN3O2 — CID 76953220

IUPACN-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide
SMILESNC(CCCNC(=O)Cc1ccccc1Cl)=NO
InChIInChI=1S/C12H16ClN3O2/c13-10-5-2-1-4-9(10)8-12(17)15-7-3-6-11(14)16-18/h1-2,4-5,18H,3,6-8H2,(H2,14,16)(H,15,17)
InChIKeyYEIRHQYWCPYAQB-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.53
Rot. Bonds6

About N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide

N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide (PubChem CID 76953220) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide
PubChem CID76953220
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC NameN-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide
SMILESNC(CCCNC(=O)Cc1ccccc1Cl)=NO
InChIInChI=1S/C12H16ClN3O2/c13-10-5-2-1-4-9(10)8-12(17)15-7-3-6-11(14)16-18/h1-2,4-5,18H,3,6-8H2,(H2,14,16)(H,15,17)
InChIKeyYEIRHQYWCPYAQB-UHFFFAOYSA-N
XLogP1.53
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.53
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': 'imine_2', '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

1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea
CID 55102310
N-(2-aminoethyl)-2-(2-chlorophenyl)acetamide
CID 12841728
N-[(4Z)-4-amino-4-hydroxyiminobutyl]-2-(2,5-dimethylphenyl)acetamide
CID 55102069
pentyl 4-[[2-(2-chlorophenyl)acetyl]amino]butanoate
CID 141143852
2-(2-chlorophenyl)-N-(3-cyanopropyl)acetamide
CID 62665870
N-(3-aminopropyl)-3-(2-chlorophenyl)propanamide
CID 94687820
2-(2-chlorophenyl)-N-[3-(4-methylphenyl)propyl]acetamide
CID 100631897
N-[2-(4-aminophenyl)ethyl]-2-(2-chlorophenyl)acetamide
CID 61219066
N-[2-[[2-(2-chlorophenyl)acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 108932586
3-[[2-(2-chlorophenyl)acetyl]amino]-2-hydroxypropanamide
CID 107261274
3-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684846
N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
CID 77029228

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide (CID 76953220) is N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide is NC(CCCNC(=O)Cc1ccccc1Cl)=NO.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide?
The InChIKey is YEIRHQYWCPYAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-10-5-2-1-4-9(10)8-12(17)15-7-3-6-11(14)16-18/h1-2,4-5,18H,3,6-8H2,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide?
N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide has a molecular weight of 269.73 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 76953220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).