N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide

C13H18BrN3O2 — CID 107983695

IUPACN-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCCC/C(N)=N/O)c1Br
InChIInChI=1S/C13H18BrN3O2/c1-9-5-4-6-10(12(9)14)13(18)16-8-3-2-7-11(15)17-19/h4-6,19H,2-3,7-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyDAVJZFFZEYIJKU-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.40
Rot. Bonds6

About N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide

N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide (PubChem CID 107983695) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide.

Molecular Properties

Compound NameN-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide
PubChem CID107983695
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCCC/C(N)=N/O)c1Br
InChIInChI=1S/C13H18BrN3O2/c1-9-5-4-6-10(12(9)14)13(18)16-8-3-2-7-11(15)17-19/h4-6,19H,2-3,7-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyDAVJZFFZEYIJKU-UHFFFAOYSA-N
XLogP2.40
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-2-fluoro-3-methylbenzamide
CID 81477532
N-(5-amino-5-hydroxyiminopentyl)-2,3-dimethoxybenzamide
CID 77036754
N-(5-amino-5-hydroxyiminopentyl)-3,4-dimethylbenzamide
CID 77036912
N-(5-amino-5-hydroxyiminopentyl)-2-hydroxy-4-methylbenzamide
CID 77036728
2-bromo-N-[3-(2-methoxyethoxy)propyl]-3-methylbenzamide
CID 103852955
N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide
CID 77036778
2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide
CID 107983057
N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide
CID 76948110
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-bromo-N-cyclopropyl-3-methylbenzamide
CID 107983677
2-bromo-3-methyl-N-[2-(propylamino)ethyl]benzamide
CID 107983088
N-(5-amino-5-hydroxyiminopentyl)-5-methylfuran-2-carboxamide
CID 77036852
N-[(5E)-5-amino-5-hydroxyiminopentyl]-2,4-dihydroxybenzamide
CID 107725672

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide?
The IUPAC name of N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide (CID 107983695) is N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide.
What is the SMILES notation for N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide?
The canonical SMILES for N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide is Cc1cccc(C(=O)NCCCC/C(N)=N/O)c1Br.
What is the InChIKey of N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide?
The InChIKey is DAVJZFFZEYIJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-9-5-4-6-10(12(9)14)13(18)16-8-3-2-7-11(15)17-19/h4-6,19H,2-3,7-8H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide?
N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide has a molecular weight of 328.21 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide is sourced from PubChem (CID 107983695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).