4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide

C17H27N3O — CID 106790895

IUPAC4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCCC(CC)CC2)cc1OC
InChIInChI=1S/C17H27N3O/c1-3-13-5-4-9-20(10-8-13)12-14-6-7-15(17(18)19)16(11-14)21-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H3,18,19)
InChIKeyFYVXWWCKKVTUMH-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.99
Rot. Bonds5

About 4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide

4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide (PubChem CID 106790895) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
PubChem CID106790895
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCCC(CC)CC2)cc1OC
InChIInChI=1S/C17H27N3O/c1-3-13-5-4-9-20(10-8-13)12-14-6-7-15(17(18)19)16(11-14)21-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H3,18,19)
InChIKeyFYVXWWCKKVTUMH-UHFFFAOYSA-N
XLogP2.99
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 106790530
2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzenecarboximidamide
CID 106790543
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 107404848
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 106790715
4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790956
4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 61420812
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-2-methoxybenzenecarboximidamide
CID 106790819
4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790941
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide
CID 107455552
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790876
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 106790863
4-(2-cyclobutylethoxymethyl)-2-methoxybenzenecarboximidamide
CID 106202148

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of 4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide (CID 106790895) is 4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCCC(CC)CC2)cc1OC.
What is the InChIKey of 4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is FYVXWWCKKVTUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-13-5-4-9-20(10-8-13)12-14-6-7-15(17(18)19)16(11-14)21-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H3,18,19).
What are the key properties of 4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide?
4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 289.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106790895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).