4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide

C18H23N3O2 — CID 23646461

IUPAC4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C18H23N3O2/c1-3-22-16-10-5-13(11-17(16)23-4-2)12-21-15-8-6-14(7-9-15)18(19)20/h5-11,21H,3-4,12H2,1-2H3,(H3,19,20)
InChIKeyKWXVDUACPKJCCN-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.38
Rot. Bonds8

About 4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide

4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide (PubChem CID 23646461) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide
PubChem CID23646461
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C18H23N3O2/c1-3-22-16-10-5-13(11-17(16)23-4-2)12-21-15-8-6-14(7-9-15)18(19)20/h5-11,21H,3-4,12H2,1-2H3,(H3,19,20)
InChIKeyKWXVDUACPKJCCN-UHFFFAOYSA-N
XLogP3.38
TPSA80.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide?
The IUPAC name of 4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide (CID 23646461) is 4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide?
The canonical SMILES for 4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2ccc(OCC)c(OCC)c2)cc1.
What is the InChIKey of 4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide?
The InChIKey is KWXVDUACPKJCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-22-16-10-5-13(11-17(16)23-4-2)12-21-15-8-6-14(7-9-15)18(19)20/h5-11,21H,3-4,12H2,1-2H3,(H3,19,20).
What are the key properties of 4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide?
4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide has a molecular weight of 313.40 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-diethoxyphenyl)methylamino]benzenecarboximidamide is sourced from PubChem (CID 23646461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).