4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide

C15H23N3O2 — CID 103534175

IUPAC4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CC(OC)C(OC)C2)c(C)c1
InChIInChI=1S/C15H23N3O2/c1-10-6-11(15(16)17)4-5-12(10)7-18-8-13(19-2)14(9-18)20-3/h4-6,13-14H,7-9H2,1-3H3,(H3,16,17)
InChIKeyIABLBWDCSJQBNT-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.12
Rot. Bonds5

About 4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide

4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide (PubChem CID 103534175) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide
PubChem CID103534175
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CC(OC)C(OC)C2)c(C)c1
InChIInChI=1S/C15H23N3O2/c1-10-6-11(15(16)17)4-5-12(10)7-18-8-13(19-2)14(9-18)20-3/h4-6,13-14H,7-9H2,1-3H3,(H3,16,17)
InChIKeyIABLBWDCSJQBNT-UHFFFAOYSA-N
XLogP1.12
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.12
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'}

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Related Compounds

4-[(3,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483636
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-methylbenzenecarboximidamide
CID 114483448
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483551
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 107392935
4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylbenzenecarboximidamide
CID 114483459
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483527
4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483641
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3-fluorobenzenecarboximidamide
CID 79188251
3-chloro-4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667964
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483620
3-chloro-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667756
3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534136

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide (CID 103534175) is 4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CC(OC)C(OC)C2)c(C)c1.
What is the InChIKey of 4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide?
The InChIKey is IABLBWDCSJQBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10-6-11(15(16)17)4-5-12(10)7-18-8-13(19-2)14(9-18)20-3/h4-6,13-14H,7-9H2,1-3H3,(H3,16,17).
What are the key properties of 4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide?
4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide has a molecular weight of 277.37 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 103534175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).