2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide

C15H22BrN3O2 — CID 77044469

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
SMILESCOc1ccc(CN(CC(N)=NO)C2CCCC2)cc1Br
InChIInChI=1S/C15H22BrN3O2/c1-21-14-7-6-11(8-13(14)16)9-19(10-15(17)18-20)12-4-2-3-5-12/h6-8,12,20H,2-5,9-10H2,1H3,(H2,17,18)
InChIKeyDYUZFNMYTXEXDS-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.95
Rot. Bonds6

About 2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide

2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide (PubChem CID 77044469) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
PubChem CID77044469
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
SMILESCOc1ccc(CN(CC(N)=NO)C2CCCC2)cc1Br
InChIInChI=1S/C15H22BrN3O2/c1-21-14-7-6-11(8-13(14)16)9-19(10-15(17)18-20)12-4-2-3-5-12/h6-8,12,20H,2-5,9-10H2,1H3,(H2,17,18)
InChIKeyDYUZFNMYTXEXDS-UHFFFAOYSA-N
XLogP2.95
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.95
H-Bond Donors ≤ 52
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-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylcyclohexanamine
CID 60687002
2-[(3-bromophenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
CID 77044474
N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine
CID 80670003
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 77044796
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621675
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624874
5-[[cyclopentyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339590
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-ol
CID 115149526
2-[cyclopentyl-[(2,5-difluorophenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 78995782
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-2-methoxybenzamide
CID 77044490
2-[cyclopentyl-[(4-fluoro-2-methylphenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 114346073

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide (CID 77044469) is 2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide is COc1ccc(CN(CC(N)=NO)C2CCCC2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide?
The InChIKey is DYUZFNMYTXEXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-21-14-7-6-11(8-13(14)16)9-19(10-15(17)18-20)12-4-2-3-5-12/h6-8,12,20H,2-5,9-10H2,1H3,(H2,17,18).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide?
2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide has a molecular weight of 356.26 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77044469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).