4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide

C20H27N3O2 — CID 155530228

IUPAC4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ccc(OCCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C20H27N3O2/c1-14(2)10-11-25-18-9-4-15(12-19(18)24-3)13-23-17-7-5-16(6-8-17)20(21)22/h4-9,12,14,23H,10-11,13H2,1-3H3,(H3,21,22)
InChIKeyRNRSEOCVSAMSIV-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.02
Rot. Bonds9

About 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide

4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide (PubChem CID 155530228) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide
PubChem CID155530228
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ccc(OCCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C20H27N3O2/c1-14(2)10-11-25-18-9-4-15(12-19(18)24-3)13-23-17-7-5-16(6-8-17)20(21)22/h4-9,12,14,23H,10-11,13H2,1-3H3,(H3,21,22)
InChIKeyRNRSEOCVSAMSIV-UHFFFAOYSA-N
XLogP4.02
TPSA80.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.02
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'}

Analyze 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide?
The IUPAC name of 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide (CID 155530228) is 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide?
The canonical SMILES for 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2ccc(OCCC(C)C)c(OC)c2)cc1.
What is the InChIKey of 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide?
The InChIKey is RNRSEOCVSAMSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14(2)10-11-25-18-9-4-15(12-19(18)24-3)13-23-17-7-5-16(6-8-17)20(21)22/h4-9,12,14,23H,10-11,13H2,1-3H3,(H3,21,22).
What are the key properties of 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide?
4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide has a molecular weight of 341.46 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]benzenecarboximidamide is sourced from PubChem (CID 155530228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).