N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide

C13H15N5O2 — CID 107974192

IUPACN-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NC(/C(N)=N/O)c2ccccc2)c1
InChIInChI=1S/C13H15N5O2/c1-18-7-10(15-8-18)13(19)16-11(12(14)17-20)9-5-3-2-4-6-9/h2-8,11,20H,1H3,(H2,14,17)(H,16,19)
InChIKeyQOPOBFCIQIRRCY-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.64
Rot. Bonds4

About N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide

N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide (PubChem CID 107974192) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide
PubChem CID107974192
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC NameN-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NC(/C(N)=N/O)c2ccccc2)c1
InChIInChI=1S/C13H15N5O2/c1-18-7-10(15-8-18)13(19)16-11(12(14)17-20)9-5-3-2-4-6-9/h2-8,11,20H,1H3,(H2,14,17)(H,16,19)
InChIKeyQOPOBFCIQIRRCY-UHFFFAOYSA-N
XLogP0.64
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid
CID 107971318
N-(2-amino-2-hydroxyimino-1-phenylethyl)-5-bromopyridine-2-carboxamide
CID 76978921
N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide
CID 77059315
N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107974224
N-(2-amino-2-hydroxyimino-1-phenylethyl)-1H-pyrazole-4-carboxamide
CID 76983689
(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
CID 107971770
N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiophene-3-carboxamide
CID 79808144
N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide
CID 76891327
N-(1-aminopropan-2-yl)-1-methylimidazole-4-carboxamide
CID 107973269
N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide
CID 107965133
N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107972197
N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide
CID 113340016

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide (CID 107974192) is N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NC(/C(N)=N/O)c2ccccc2)c1.
What is the InChIKey of N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide?
The InChIKey is QOPOBFCIQIRRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-18-7-10(15-8-18)13(19)16-11(12(14)17-20)9-5-3-2-4-6-9/h2-8,11,20H,1H3,(H2,14,17)(H,16,19).
What are the key properties of N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide?
N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide has a molecular weight of 273.30 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107974192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).