(3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H22N2O3 — CID 7493697

IUPAC(3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)C/C(=N\NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-14(2)12-16(15-8-4-3-5-9-15)21-22-20(23)19-13-24-17-10-6-7-11-18(17)25-19/h3-11,14,19H,12-13H2,1-2H3,(H,22,23)/b21-16+/t19-/m0/s1
InChIKeyUTQQYZKVDBTJDV-XSLGSPGOSA-N
MW338.41 g/mol
LogP3.39
Rot. Bonds5

About (3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7493697) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7493697
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)C/C(=N\NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-14(2)12-16(15-8-4-3-5-9-15)21-22-20(23)19-13-24-17-10-6-7-11-18(17)25-19/h3-11,14,19H,12-13H2,1-2H3,(H,22,23)/b21-16+/t19-/m0/s1
InChIKeyUTQQYZKVDBTJDV-XSLGSPGOSA-N
XLogP3.39
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.39
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

(3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7959469
(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7814973
(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
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
(3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40522736
5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8826225
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834
(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7784238
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7493697) is (3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)C/C(=N\NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1.
What is the InChIKey of (3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UTQQYZKVDBTJDV-XSLGSPGOSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14(2)12-16(15-8-4-3-5-9-15)21-22-20(23)19-13-24-17-10-6-7-11-18(17)25-19/h3-11,14,19H,12-13H2,1-2H3,(H,22,23)/b21-16+/t19-/m0/s1.
What are the key properties of (3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7493697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).