3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide

C22H23N3O2 — CID 155530554

IUPAC3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(NCc2ccc(OCc3ccccc3)c(OC)c2)c1
InChIInChI=1S/C22H23N3O2/c1-26-21-12-17(14-25-19-9-5-8-18(13-19)22(23)24)10-11-20(21)27-15-16-6-3-2-4-7-16/h2-13,25H,14-15H2,1H3,(H3,23,24)
InChIKeyDDIOQNBIOKWHRB-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.17
Rot. Bonds8

About 3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide

3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide (PubChem CID 155530554) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide
PubChem CID155530554
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(NCc2ccc(OCc3ccccc3)c(OC)c2)c1
InChIInChI=1S/C22H23N3O2/c1-26-21-12-17(14-25-19-9-5-8-18(13-19)22(23)24)10-11-20(21)27-15-16-6-3-2-4-7-16/h2-13,25H,14-15H2,1H3,(H3,23,24)
InChIKeyDDIOQNBIOKWHRB-UHFFFAOYSA-N
XLogP4.17
TPSA80.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.17
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 3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide?
The IUPAC name of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide (CID 155530554) is 3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide?
The canonical SMILES for 3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(NCc2ccc(OCc3ccccc3)c(OC)c2)c1.
What is the InChIKey of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide?
The InChIKey is DDIOQNBIOKWHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-26-21-12-17(14-25-19-9-5-8-18(13-19)22(23)24)10-11-20(21)27-15-16-6-3-2-4-7-16/h2-13,25H,14-15H2,1H3,(H3,23,24).
What are the key properties of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide?
3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide has a molecular weight of 361.45 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide is sourced from PubChem (CID 155530554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).