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

C15H22ClN3 — CID 104690052

IUPAC4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCCCCC1CC
InChIInChI=1S/C15H22ClN3/c1-2-12-6-4-3-5-9-19(12)14-10-11(16)7-8-13(14)15(17)18/h7-8,10,12H,2-6,9H2,1H3,(H3,17,18)
InChIKeyPBRQSXJXCZRFGR-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.78
Rot. Bonds3

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

4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide (PubChem CID 104690052) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide
PubChem CID104690052
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCCCCC1CC
InChIInChI=1S/C15H22ClN3/c1-2-12-6-4-3-5-9-19(12)14-10-11(16)7-8-13(14)15(17)18/h7-8,10,12H,2-6,9H2,1H3,(H3,17,18)
InChIKeyPBRQSXJXCZRFGR-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-ethylazepan-1-yl)benzenecarboximidamide
CID 104690051
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
2-[2-(hydroxymethyl)piperidin-1-yl]-4-methoxybenzenecarboximidamide
CID 81303122
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide
CID 63093007
2-[2-(2-hydroxyethyl)piperidin-1-yl]-4-methoxybenzenecarboximidamide
CID 81303118
2-[2-(aminomethyl)piperidin-1-yl]-4-chlorobenzamide
CID 63082965
1-[4-chloro-2-(2-ethylazepan-1-yl)phenyl]propan-2-amine
CID 114862216
5-chloro-2-(3-ethylmorpholin-4-yl)benzenecarboximidamide
CID 62493254
4-(2-ethylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81293713
4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 63094021
4-chloro-2-(2-ethylcyclohexyl)oxybenzenecarboximidamide
CID 63094207
4-chloro-2-(3-propylpyrrolidin-1-yl)benzenecarboximidamide
CID 113417643

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide (CID 104690052) is 4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1N1CCCCCC1CC.
What is the InChIKey of 4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide?
The InChIKey is PBRQSXJXCZRFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-2-12-6-4-3-5-9-19(12)14-10-11(16)7-8-13(14)15(17)18/h7-8,10,12H,2-6,9H2,1H3,(H3,17,18).
What are the key properties of 4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide?
4-chloro-2-(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 4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 104690052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).