2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide

C15H22ClN3 — CID 104690051

IUPAC2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCCCC2CC)cc1Cl
InChIInChI=1S/C15H22ClN3/c1-2-11-6-4-3-5-9-19(11)12-7-8-13(15(17)18)14(16)10-12/h7-8,10-11H,2-6,9H2,1H3,(H3,17,18)
InChIKeyBXNNKMWEQXZCGW-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.78
Rot. Bonds3

About 2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide

2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide (PubChem CID 104690051) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide
PubChem CID104690051
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCCCC2CC)cc1Cl
InChIInChI=1S/C15H22ClN3/c1-2-11-6-4-3-5-9-19(11)12-7-8-13(15(17)18)14(16)10-12/h7-8,10-11H,2-6,9H2,1H3,(H3,17,18)
InChIKeyBXNNKMWEQXZCGW-UHFFFAOYSA-N
XLogP3.78
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide
CID 62946953
4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide
CID 104690052
2-methyl-4-(2-methylazepan-1-yl)benzenecarboximidamide
CID 81279467
2-bromo-4-(2-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 107278551
2-chloro-4-(2,5-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 62948700
2-chloro-4-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 62947696
4-(2-ethylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81293713
2-chloro-4-(3-methoxypiperidin-1-yl)benzenecarboximidamide
CID 102958478
4-(2-ethylazepan-1-yl)-2-methylaniline
CID 104688805
2-chloro-4-cycloheptyloxybenzenecarboximidamide
CID 55154723
4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
CID 81275990
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide (CID 104690051) is 2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCCCC2CC)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide?
The InChIKey is BXNNKMWEQXZCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-2-11-6-4-3-5-9-19(11)12-7-8-13(15(17)18)14(16)10-12/h7-8,10-11H,2-6,9H2,1H3,(H3,17,18).
What are the key properties of 2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide?
2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide has a molecular weight of 279.81 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 104690051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).