N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide

C12H15BrClN3O2 — CID 54992466

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide
SMILESCCN(CC/C(N)=N/O)C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H15BrClN3O2/c1-2-17(6-5-11(15)16-19)12(18)9-7-8(13)3-4-10(9)14/h3-4,7,19H,2,5-6H2,1H3,(H2,15,16)
InChIKeyXEMAWQWIGGPGAW-UHFFFAOYSA-N
MW348.63 g/mol
LogP2.70
Rot. Bonds5

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide (PubChem CID 54992466) has the molecular formula C12H15BrClN3O2 and a molecular weight of 348.63 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide
PubChem CID54992466
Molecular FormulaC12H15BrClN3O2
Molecular Weight348.63 g/mol
Exact Mass347.00
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide
SMILESCCN(CC/C(N)=N/O)C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H15BrClN3O2/c1-2-17(6-5-11(15)16-19)12(18)9-7-8(13)3-4-10(9)14/h3-4,7,19H,2,5-6H2,1H3,(H2,15,16)
InChIKeyXEMAWQWIGGPGAW-UHFFFAOYSA-N
XLogP2.70
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 52.70
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-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide
CID 76922764
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3,4-dichloro-N-ethylbenzamide
CID 54992752
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
CID 54992948
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
CID 54988663
ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate
CID 61021378
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide
CID 106502796
5-bromo-2-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60655961
4-bromo-2-chloro-N-(2-chloroethyl)-N-ethylbenzamide
CID 63395077
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide
CID 102884787
5-bromo-2-chloro-N,N-bis(2-ethoxyethyl)benzamide
CID 82960004
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide
CID 54993141
5-bromo-2-chloro-N,N-bis(3-methylbutyl)benzamide
CID 60653063

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide (CID 54992466) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide is CCN(CC/C(N)=N/O)C(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide?
The InChIKey is XEMAWQWIGGPGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3O2/c1-2-17(6-5-11(15)16-19)12(18)9-7-8(13)3-4-10(9)14/h3-4,7,19H,2,5-6H2,1H3,(H2,15,16).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide has a molecular weight of 348.63 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide is sourced from PubChem (CID 54992466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).