4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide

C16H25N3O2 — CID 107404848

IUPAC4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCCC(C)(O)CC2)cc1OC
InChIInChI=1S/C16H25N3O2/c1-16(20)6-3-8-19(9-7-16)11-12-4-5-13(15(17)18)14(10-12)21-2/h4-5,10,20H,3,6-9,11H2,1-2H3,(H3,17,18)
InChIKeyNVAHHYHJKRYBPQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.72
Rot. Bonds4

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

4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide (PubChem CID 107404848) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
PubChem CID107404848
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCCC(C)(O)CC2)cc1OC
InChIInChI=1S/C16H25N3O2/c1-16(20)6-3-8-19(9-7-16)11-12-4-5-13(15(17)18)14(10-12)21-2/h4-5,10,20H,3,6-9,11H2,1-2H3,(H3,17,18)
InChIKeyNVAHHYHJKRYBPQ-UHFFFAOYSA-N
XLogP1.72
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790956
2-methoxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 106790530
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
2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzenecarboximidamide
CID 106790543
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107403894
4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790895
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 106790715
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 106790863
2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 107404843
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4-methylpiperidin-4-ol
CID 106785659
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-3-methylpiperidin-3-ol
CID 106785727

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide (CID 107404848) is 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCCC(C)(O)CC2)cc1OC.
What is the InChIKey of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is NVAHHYHJKRYBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(20)6-3-8-19(9-7-16)11-12-4-5-13(15(17)18)14(10-12)21-2/h4-5,10,20H,3,6-9,11H2,1-2H3,(H3,17,18).
What are the key properties of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide?
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 291.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 107404848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).