N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide

C12H16ClN3O2 — CID 76988296

IUPACN-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)C(N)=NO)cc1Cl
InChIInChI=1S/C12H16ClN3O2/c1-7-3-4-9(5-10(7)13)12(17)15-6-8(2)11(14)16-18/h3-5,8,18H,6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyXDKYBCUCNAMQCA-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.76
Rot. Bonds4

About N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide

N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide (PubChem CID 76988296) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide
PubChem CID76988296
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)C(N)=NO)cc1Cl
InChIInChI=1S/C12H16ClN3O2/c1-7-3-4-9(5-10(7)13)12(17)15-6-8(2)11(14)16-18/h3-5,8,18H,6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyXDKYBCUCNAMQCA-UHFFFAOYSA-N
XLogP1.76
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 63194263
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromobenzamide
CID 55102187
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 76953006
3-chloro-N-(2-hydroxy-4-methylpentyl)-4-methylbenzamide
CID 103770930
3-chloro-4-methyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120828729
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-iodobenzamide
CID 76952996
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3,5-dihydroxybenzamide
CID 107705617
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide
CID 80642272
N-(3-amino-3-hydroxyimino-2-methylpropyl)furan-3-carboxamide
CID 76952612
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 76953051
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-chloro-2,5-difluorobenzamide
CID 82772683
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-hydroxy-3-methylbenzamide
CID 76952616

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide?
The IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide (CID 76988296) is N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)C(N)=NO)cc1Cl.
What is the InChIKey of N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide?
The InChIKey is XDKYBCUCNAMQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-7-3-4-9(5-10(7)13)12(17)15-6-8(2)11(14)16-18/h3-5,8,18H,6H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide?
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide has a molecular weight of 269.73 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide is sourced from PubChem (CID 76988296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).