(3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H18N2O3 — CID 40522736

IUPAC(3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(/C=C/c1ccccc1)=N/NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H18N2O3/c1-14(11-12-15-7-3-2-4-8-15)20-21-19(22)18-13-23-16-9-5-6-10-17(16)24-18/h2-12,18H,13H2,1H3,(H,21,22)/b12-11+,20-14-/t18-/m1/s1
InChIKeyNTYJVVPBPVQPRZ-YDEFTEFFSA-N
MW322.36 g/mol
LogP3.03
Rot. Bonds4

About (3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 40522736) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID40522736
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(/C=C/c1ccccc1)=N/NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H18N2O3/c1-14(11-12-15-7-3-2-4-8-15)20-21-19(22)18-13-23-16-9-5-6-10-17(16)24-18/h2-12,18H,13H2,1H3,(H,21,22)/b12-11+,20-14-/t18-/m1/s1
InChIKeyNTYJVVPBPVQPRZ-YDEFTEFFSA-N
XLogP3.03
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.03
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'}

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Related Compounds

N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8826225
(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7814973
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
(3R)-N-[(Z)-hexan-2-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238074
(3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7493697
(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6542417
(3S)-N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135557570
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 40522736) is (3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(/C=C/c1ccccc1)=N/NC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NTYJVVPBPVQPRZ-YDEFTEFFSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14(11-12-15-7-3-2-4-8-15)20-21-19(22)18-13-23-16-9-5-6-10-17(16)24-18/h2-12,18H,13H2,1H3,(H,21,22)/b12-11+,20-14-/t18-/m1/s1.
What are the key properties of (3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 322.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 40522736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).