N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide

C25H24IN3O2 — CID 4525654

IUPACN-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide
SMILESCOc1ccc(C=NNC(=O)c2cccc(I)c2)cc1CN1CCCc2ccccc21
InChIInChI=1S/C25H24IN3O2/c1-31-24-12-11-18(16-27-28-25(30)20-7-4-9-22(26)15-20)14-21(24)17-29-13-5-8-19-6-2-3-10-23(19)29/h2-4,6-7,9-12,14-16H,5,8,13,17H2,1H3,(H,28,30)
InChIKeyMWRBJTHVHMRZLO-UHFFFAOYSA-N
MW525.39 g/mol
LogP5.02
Rot. Bonds6

About N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide

N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide (PubChem CID 4525654) has the molecular formula C25H24IN3O2 and a molecular weight of 525.39 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide
PubChem CID4525654
Molecular FormulaC25H24IN3O2
Molecular Weight525.39 g/mol
Exact Mass525.09
IUPAC NameN-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide
SMILESCOc1ccc(C=NNC(=O)c2cccc(I)c2)cc1CN1CCCc2ccccc21
InChIInChI=1S/C25H24IN3O2/c1-31-24-12-11-18(16-27-28-25(30)20-7-4-9-22(26)15-20)14-21(24)17-29-13-5-8-19-6-2-3-10-23(19)29/h2-4,6-7,9-12,14-16H,5,8,13,17H2,1H3,(H,28,30)
InChIKeyMWRBJTHVHMRZLO-UHFFFAOYSA-N
XLogP5.02
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-2,2-diphenylacetamide
CID 6140321
2-(4-chlorophenyl)-N-[(Z)-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]acetamide
CID 6140320
3-iodo-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 41290513
N-[(E)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]pyridine-3-carboxamide
CID 6879261
4-[(Z)-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 9258347
3-bromo-N-[(3-iodo-4-methoxyphenyl)methylideneamino]benzamide
CID 71951596
N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-3-iodobenzamide
CID 45124779
3-iodo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5499709
N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-iodobenzamide
CID 5332284
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241
N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-iodobenzamide
CID 5430843
N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6873437

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide?
The IUPAC name of N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide (CID 4525654) is N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide.
What is the SMILES notation for N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide?
The canonical SMILES for N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide is COc1ccc(C=NNC(=O)c2cccc(I)c2)cc1CN1CCCc2ccccc21.
What is the InChIKey of N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide?
The InChIKey is MWRBJTHVHMRZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24IN3O2/c1-31-24-12-11-18(16-27-28-25(30)20-7-4-9-22(26)15-20)14-21(24)17-29-13-5-8-19-6-2-3-10-23(19)29/h2-4,6-7,9-12,14-16H,5,8,13,17H2,1H3,(H,28,30).
What are the key properties of N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide?
N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide has a molecular weight of 525.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-3-iodobenzamide is sourced from PubChem (CID 4525654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).