N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C31H23N3O4 — CID 126053329

IUPACN-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C31H23N3O4/c35-31(26-17-28(23-6-2-1-3-7-23)33-27-9-5-4-8-25(26)27)34-32-18-21-10-13-24(14-11-21)36-19-22-12-15-29-30(16-22)38-20-37-29/h1-18H,19-20H2,(H,34,35)/b32-18+
InChIKeySHMNUMFDDRMBQI-KCSSXMTESA-N
MW501.54 g/mol
LogP5.97
Rot. Bonds7

About N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126053329) has the molecular formula C31H23N3O4 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126053329
Molecular FormulaC31H23N3O4
Molecular Weight501.54 g/mol
Exact Mass501.17
IUPAC NameN-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C31H23N3O4/c35-31(26-17-28(23-6-2-1-3-7-23)33-27-9-5-4-8-25(26)27)34-32-18-21-10-13-24(14-11-21)36-19-22-12-15-29-30(16-22)38-20-37-29/h1-18H,19-20H2,(H,34,35)/b32-18+
InChIKeySHMNUMFDDRMBQI-KCSSXMTESA-N
XLogP5.97
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056662
N-[(E)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049455
2-phenyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6879530
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040448
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 6903341
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6008188
N-[(E)-(4-butoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049590
2-phenyl-N-[(4-propoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 4504169
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
2-phenyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 126042516
N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126054166

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126053329) is N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is O=C(N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is SHMNUMFDDRMBQI-KCSSXMTESA-N. The full InChI is InChI=1S/C31H23N3O4/c35-31(26-17-28(23-6-2-1-3-7-23)33-27-9-5-4-8-25(26)27)34-32-18-21-10-13-24(14-11-21)36-19-22-12-15-29-30(16-22)38-20-37-29/h1-18H,19-20H2,(H,34,35)/b32-18+.
What are the key properties of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126053329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).