(3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H23N3O3 — CID 7965511

IUPAC(3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1ccc(N2CCCCC2)cc1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H23N3O3/c25-21(20-15-26-18-6-2-3-7-19(18)27-20)23-22-14-16-8-10-17(11-9-16)24-12-4-1-5-13-24/h2-3,6-11,14,20H,1,4-5,12-13,15H2,(H,23,25)/b22-14-/t20-/m1/s1
InChIKeyNKZKWRWQEHIEFU-IDCRMVTHSA-N
MW365.43 g/mol
LogP2.97
Rot. Bonds4

About (3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7965511) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7965511
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1ccc(N2CCCCC2)cc1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H23N3O3/c25-21(20-15-26-18-6-2-3-7-19(18)27-20)23-22-14-16-8-10-17(11-9-16)24-12-4-1-5-13-24/h2-3,6-11,14,20H,1,4-5,12-13,15H2,(H,23,25)/b22-14-/t20-/m1/s1
InChIKeyNKZKWRWQEHIEFU-IDCRMVTHSA-N
XLogP2.97
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2593497
(3S)-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30449403
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3385476

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7965511) is (3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C\c1ccc(N2CCCCC2)cc1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NKZKWRWQEHIEFU-IDCRMVTHSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21(20-15-26-18-6-2-3-7-19(18)27-20)23-22-14-16-8-10-17(11-9-16)24-12-4-1-5-13-24/h2-3,6-11,14,20H,1,4-5,12-13,15H2,(H,23,25)/b22-14-/t20-/m1/s1.
What are the key properties of (3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7965511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).