4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide

C25H22FN3O4 — CID 142836339

IUPAC4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NCc2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C25H22FN3O4/c1-31-24-18(25(30)29-13-16-5-11-21-22(12-16)33-14-32-21)8-10-20(28)23(24)19(27)9-4-15-2-6-17(26)7-3-15/h2-12,27H,13-14,28H2,1H3,(H,29,30)/b9-4+,27-19+
InChIKeyPCPQLQYDAUFTCV-YEGDOLDCSA-N
MW447.47 g/mol
LogP4.16
Rot. Bonds7

About 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide (PubChem CID 142836339) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
PubChem CID142836339
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NCc2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C25H22FN3O4/c1-31-24-18(25(30)29-13-16-5-11-21-22(12-16)33-14-32-21)8-10-20(28)23(24)19(27)9-4-15-2-6-17(26)7-3-15/h2-12,27H,13-14,28H2,1H3,(H,29,30)/b9-4+,27-19+
InChIKeyPCPQLQYDAUFTCV-YEGDOLDCSA-N
XLogP4.16
TPSA106.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 162546897
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 8873846
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide
CID 142836025
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187
N-(1,3-benzodioxol-5-ylmethyl)-2-imino-8-methoxychromene-3-carboxamide
CID 19289020
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 51192543
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide (CID 142836339) is 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide is [H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NCc2ccc3c(c2)OCO3)c1OC.
What is the InChIKey of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
The InChIKey is PCPQLQYDAUFTCV-YEGDOLDCSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-31-24-18(25(30)29-13-16-5-11-21-22(12-16)33-14-32-21)8-10-20(28)23(24)19(27)9-4-15-2-6-17(26)7-3-15/h2-12,27H,13-14,28H2,1H3,(H,29,30)/b9-4+,27-19+.
What are the key properties of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide has a molecular weight of 447.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide is sourced from PubChem (CID 142836339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).