(3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H17ClN2O3 — CID 7959469

IUPAC(3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC/C(=N/NC(=O)[C@@H]1COc2ccccc2O1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O3/c1-2-14(12-7-9-13(19)10-8-12)20-21-18(22)17-11-23-15-5-3-4-6-16(15)24-17/h3-10,17H,2,11H2,1H3,(H,21,22)/b20-14-/t17-/m0/s1
InChIKeyOLRUYZRGLBRPSI-PNWWAVQQSA-N
MW344.80 g/mol
LogP3.41
Rot. Bonds4

About (3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7959469) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7959469
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC/C(=N/NC(=O)[C@@H]1COc2ccccc2O1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O3/c1-2-14(12-7-9-13(19)10-8-12)20-21-18(22)17-11-23-15-5-3-4-6-16(15)24-17/h3-10,17H,2,11H2,1H3,(H,21,22)/b20-14-/t17-/m0/s1
InChIKeyOLRUYZRGLBRPSI-PNWWAVQQSA-N
XLogP3.41
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.41
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-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7493697
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135794963
(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
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
[4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 39358414
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone
CID 65350693
(3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237284
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7959469) is (3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC/C(=N/NC(=O)[C@@H]1COc2ccccc2O1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OLRUYZRGLBRPSI-PNWWAVQQSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-2-14(12-7-9-13(19)10-8-12)20-21-18(22)17-11-23-15-5-3-4-6-16(15)24-17/h3-10,17H,2,11H2,1H3,(H,21,22)/b20-14-/t17-/m0/s1.
What are the key properties of (3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 344.80 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7959469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).