4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid

C18H20N2O3 — CID 143217863

IUPAC4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid
SMILESCOC1=CCC=C(C/C=N\N(C)c2ccc(C(=O)O)cc2)C=C1
InChIInChI=1S/C18H20N2O3/c1-20(16-9-7-15(8-10-16)18(21)22)19-13-12-14-4-3-5-17(23-2)11-6-14/h4-11,13H,3,12H2,1-2H3,(H,21,22)/b19-13-
InChIKeyNBGGLNVRPOEACS-UYRXBGFRSA-N
MW312.37 g/mol
LogP3.61
Rot. Bonds6

About 4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid

4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid (PubChem CID 143217863) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid
PubChem CID143217863
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid
SMILESCOC1=CCC=C(C/C=N\N(C)c2ccc(C(=O)O)cc2)C=C1
InChIInChI=1S/C18H20N2O3/c1-20(16-9-7-15(8-10-16)18(21)22)19-13-12-14-4-3-5-17(23-2)11-6-14/h4-11,13H,3,12H2,1-2H3,(H,21,22)/b19-13-
InChIKeyNBGGLNVRPOEACS-UYRXBGFRSA-N
XLogP3.61
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid 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-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid (CID 143217863) is 4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid is COC1=CCC=C(C/C=N\N(C)c2ccc(C(=O)O)cc2)C=C1.
What is the InChIKey of 4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid?
The InChIKey is NBGGLNVRPOEACS-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-20(16-9-7-15(8-10-16)18(21)22)19-13-12-14-4-3-5-17(23-2)11-6-14/h4-11,13H,3,12H2,1-2H3,(H,21,22)/b19-13-.
What are the key properties of 4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid?
4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethylideneamino]-methylamino]benzoic acid is sourced from PubChem (CID 143217863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).