N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide

C12H16BrN3O3 — CID 76922764

IUPACN-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide
SMILESCCN(CCC(N)=NO)C(=O)c1ccc(Br)cc1O
InChIInChI=1S/C12H16BrN3O3/c1-2-16(6-5-11(14)15-19)12(18)9-4-3-8(13)7-10(9)17/h3-4,7,17,19H,2,5-6H2,1H3,(H2,14,15)
InChIKeyXKNPQOKDTXWBNX-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.75
Rot. Bonds5

About N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide

N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide (PubChem CID 76922764) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide
PubChem CID76922764
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide
SMILESCCN(CCC(N)=NO)C(=O)c1ccc(Br)cc1O
InChIInChI=1S/C12H16BrN3O3/c1-2-16(6-5-11(14)15-19)12(18)9-4-3-8(13)7-10(9)17/h3-4,7,17,19H,2,5-6H2,1H3,(H2,14,15)
InChIKeyXKNPQOKDTXWBNX-UHFFFAOYSA-N
XLogP1.75
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-5-bromo-2-chloro-N-ethylbenzamide
CID 54992466
4-bromo-N-(2-chloroethyl)-N-ethyl-2-hydroxybenzamide
CID 63395588
4-bromo-N-(2-ethoxyethyl)-N-ethyl-2-hydroxybenzamide
CID 63692169
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
CID 54992948
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide
CID 102884787
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
CID 54988663
N-(2-amino-2-hydroxyiminoethyl)-4-bromo-2-hydroxybenzamide
CID 76922753
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
CID 54898490
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide
CID 54993141
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3,4-dichloro-N-ethylbenzamide
CID 54992752
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2,4-dibromo-N-ethylbenzamide
CID 107940516
5-bromo-N,N-diethyl-2-hydroxybenzamide;N-ethylethanamine
CID 157374545

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide (CID 76922764) is N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide is CCN(CCC(N)=NO)C(=O)c1ccc(Br)cc1O.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide?
The InChIKey is XKNPQOKDTXWBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-2-16(6-5-11(14)15-19)12(18)9-4-3-8(13)7-10(9)17/h3-4,7,17,19H,2,5-6H2,1H3,(H2,14,15).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide?
N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide has a molecular weight of 330.18 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide is sourced from PubChem (CID 76922764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).