5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide

C15H23ClN4O — CID 79309720

IUPAC5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCCN1CCCC1CN(C)c1ccc(Cl)cc1C(N)=NO
InChIInChI=1S/C15H23ClN4O/c1-3-20-8-4-5-12(20)10-19(2)14-7-6-11(16)9-13(14)15(17)18-21/h6-7,9,12,21H,3-5,8,10H2,1-2H3,(H2,17,18)
InChIKeyOCMLAPJIGDZGPE-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.36
Rot. Bonds5

About 5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide

5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide (PubChem CID 79309720) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
PubChem CID79309720
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCCN1CCCC1CN(C)c1ccc(Cl)cc1C(N)=NO
InChIInChI=1S/C15H23ClN4O/c1-3-20-8-4-5-12(20)10-19(2)14-7-6-11(16)9-13(14)15(17)18-21/h6-7,9,12,21H,3-5,8,10H2,1-2H3,(H2,17,18)
InChIKeyOCMLAPJIGDZGPE-UHFFFAOYSA-N
XLogP2.36
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.36
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

5-chloro-2-[cyclopropylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944528
2-(aminomethyl)-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79304544
2-chloro-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79309715
2-(2-aminoethyl)-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 114861930
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107109419
1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone
CID 82966904
4-chloro-2-[cyclopentylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 77002613
[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-fluorophenyl]methanol
CID 79319283
4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline
CID 79318756
4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2-dimethylaniline
CID 79319977
1-[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-fluorophenyl]ethanol
CID 79318550
2-(aminomethyl)-3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79303489

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide (CID 79309720) is 5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide is CCN1CCCC1CN(C)c1ccc(Cl)cc1C(N)=NO.
What is the InChIKey of 5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is OCMLAPJIGDZGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-3-20-8-4-5-12(20)10-19(2)14-7-6-11(16)9-13(14)15(17)18-21/h6-7,9,12,21H,3-5,8,10H2,1-2H3,(H2,17,18).
What are the key properties of 5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 310.83 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 79309720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).