N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide

C26H23N3O5 — CID 19057676

IUPACN-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(=O)Nc1ccccc1CNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C26H23N3O5/c1-17(30)28-21-10-6-5-9-20(21)15-27-26(32)22(29-25(31)19-7-3-2-4-8-19)13-18-11-12-23-24(14-18)34-16-33-23/h2-14H,15-16H2,1H3,(H,27,32)(H,28,30)(H,29,31)/b22-13-
InChIKeyBEYWUFJWZQHDNW-XKZIYDEJSA-N
MW457.49 g/mol
LogP3.46
Rot. Bonds7

About N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19057676) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19057676
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC NameN-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(=O)Nc1ccccc1CNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C26H23N3O5/c1-17(30)28-21-10-6-5-9-20(21)15-27-26(32)22(29-25(31)19-7-3-2-4-8-19)13-18-11-12-23-24(14-18)34-16-33-23/h2-14H,15-16H2,1H3,(H,27,32)(H,28,30)(H,29,31)/b22-13-
InChIKeyBEYWUFJWZQHDNW-XKZIYDEJSA-N
XLogP3.46
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
N-[1-(1,3-benzodioxol-5-yl)-3-(benzylamino)-3-oxoprop-1-en-2-yl]-4-propoxybenzamide
CID 2897598
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437597
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5337499
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437596
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CID 1001960
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4006375
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137093010
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]acetate
CID 2269691

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19057676) is N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)Nc1ccccc1CNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is BEYWUFJWZQHDNW-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-17(30)28-21-10-6-5-9-20(21)15-27-26(32)22(29-25(31)19-7-3-2-4-8-19)13-18-11-12-23-24(14-18)34-16-33-23/h2-14H,15-16H2,1H3,(H,27,32)(H,28,30)(H,29,31)/b22-13-.
What are the key properties of N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 457.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19057676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).