4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide

C14H21N5O2 — CID 77011865

IUPAC4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(CC(N)=NO)CC2)c1
InChIInChI=1S/C14H21N5O2/c1-11-3-2-4-12(9-11)16-14(20)19-7-5-18(6-8-19)10-13(15)17-21/h2-4,9,21H,5-8,10H2,1H3,(H2,15,17)(H,16,20)
InChIKeyROWJQYDCWAVIDA-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.89
Rot. Bonds3

About 4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide

4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 77011865) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID77011865
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(CC(N)=NO)CC2)c1
InChIInChI=1S/C14H21N5O2/c1-11-3-2-4-12(9-11)16-14(20)19-7-5-18(6-8-19)10-13(15)17-21/h2-4,9,21H,5-8,10H2,1H3,(H2,15,17)(H,16,20)
InChIKeyROWJQYDCWAVIDA-UHFFFAOYSA-N
XLogP0.89
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 25437306
4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid
CID 119958643
1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 16645831
N'-hydroxy-2-[4-(3-methylphenyl)piperazin-1-yl]ethanimidamide
CID 24700218
3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid
CID 122028905
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164
4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 63343703
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
4-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17184547
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
4-(2-methylbutan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 130320192
2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-methylphenyl)-2-oxoacetamide
CID 108515651

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide (CID 77011865) is 4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(CC(N)=NO)CC2)c1.
What is the InChIKey of 4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is ROWJQYDCWAVIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-11-3-2-4-12(9-11)16-14(20)19-7-5-18(6-8-19)10-13(15)17-21/h2-4,9,21H,5-8,10H2,1H3,(H2,15,17)(H,16,20).
What are the key properties of 4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide?
4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 77011865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).