N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide

C11H14ClN3O2 — CID 6249988

IUPACN-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide
SMILESCN(CC/C(N)=N\O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClN3O2/c1-15(7-6-10(13)14-17)11(16)8-2-4-9(12)5-3-8/h2-5,17H,6-7H2,1H3,(H2,13,14)
InChIKeyBKCAHURENGRMEC-UHFFFAOYSA-N
MW255.71 g/mol
LogP1.55
Rot. Bonds4

About N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide

N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide (PubChem CID 6249988) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.71 g/mol. Its IUPAC name is N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide
PubChem CID6249988
Molecular FormulaC11H14ClN3O2
Molecular Weight255.71 g/mol
Exact Mass255.08
IUPAC NameN-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide
SMILESCN(CC/C(N)=N\O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClN3O2/c1-15(7-6-10(13)14-17)11(16)8-2-4-9(12)5-3-8/h2-5,17H,6-7H2,1H3,(H2,13,14)
InChIKeyBKCAHURENGRMEC-UHFFFAOYSA-N
XLogP1.55
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 51.55
H-Bond Donors ≤ 52
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

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82880057
4-chloro-N-[4-(dimethylamino)butyl]-N-methylbenzamide
CID 154838385
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N,1-dimethylpyrazole-3-carboxamide
CID 103121328
N-(2-amino-2-hydroxyiminoethyl)-N,4-dimethylbenzamide
CID 76929049
N-(3-amino-3-oxopropyl)-N-methyl-4-propan-2-ylbenzamide
CID 166591542
N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide
CID 76911411
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-chloro-3-fluoro-N-methylbenzamide
CID 107992430
N-(2-amino-2-hydroxyiminoethyl)-N-methylbenzamide
CID 76928946
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3,4-dichloro-N-ethylbenzamide
CID 54992752
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide
CID 54993141
N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
CID 76911446
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
CID 54992948

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide?
The IUPAC name of N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide (CID 6249988) is N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide.
What is the SMILES notation for N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide?
The canonical SMILES for N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide is CN(CC/C(N)=N\O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide?
The InChIKey is BKCAHURENGRMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-15(7-6-10(13)14-17)11(16)8-2-4-9(12)5-3-8/h2-5,17H,6-7H2,1H3,(H2,13,14).
What are the key properties of N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide?
N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide has a molecular weight of 255.71 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide is sourced from PubChem (CID 6249988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).