N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide

C9H15N5O2 — CID 107974224

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide
SMILESCC(CC(N)=NO)NC(=O)c1cn(C)cn1
InChIInChI=1S/C9H15N5O2/c1-6(3-8(10)13-16)12-9(15)7-4-14(2)5-11-7/h4-6,16H,3H2,1-2H3,(H2,10,13)(H,12,15)
InChIKeyLIAJCWJFOUGGNH-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.33
Rot. Bonds4

About N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide (PubChem CID 107974224) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide
PubChem CID107974224
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide
SMILESCC(CC(N)=NO)NC(=O)c1cn(C)cn1
InChIInChI=1S/C9H15N5O2/c1-6(3-8(10)13-16)12-9(15)7-4-14(2)5-11-7/h4-6,16H,3H2,1-2H3,(H2,10,13)(H,12,15)
InChIKeyLIAJCWJFOUGGNH-UHFFFAOYSA-N
XLogP-0.33
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.33
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

N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107972197
N-(1-aminopropan-2-yl)-1-methylimidazole-4-carboxamide
CID 107973269
N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975233
(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
CID 107971770
N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide
CID 107974192
N-(4-hydroxy-3-methylbutan-2-yl)-1-methylimidazole-4-carboxamide
CID 103860562
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909242
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-methylpyridine-2-carboxamide
CID 76940244
5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 107971710
N-(1-amino-3-methoxypropan-2-yl)-1-methylimidazole-4-carboxamide
CID 106180129
N-(2-amino-1-cyclopropylethyl)-1-methylimidazole-4-carboxamide
CID 107973326

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide (CID 107974224) is N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide is CC(CC(N)=NO)NC(=O)c1cn(C)cn1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide?
The InChIKey is LIAJCWJFOUGGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-6(3-8(10)13-16)12-9(15)7-4-14(2)5-11-7/h4-6,16H,3H2,1-2H3,(H2,10,13)(H,12,15).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide has a molecular weight of 225.25 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107974224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).