(3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H20FN3O3 — CID 94866180

IUPAC(3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=C1CCN(c2ccc(F)cc2)CC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H20FN3O3/c21-14-5-7-16(8-6-14)24-11-9-15(10-12-24)22-23-20(25)19-13-26-17-3-1-2-4-18(17)27-19/h1-8,19H,9-13H2,(H,23,25)/t19-/m0/s1
InChIKeySYUHIHFSWSWVOP-IBGZPJMESA-N
MW369.40 g/mol
LogP2.74
Rot. Bonds3

About (3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94866180) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is (3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94866180
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name(3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=C1CCN(c2ccc(F)cc2)CC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H20FN3O3/c21-14-5-7-16(8-6-14)24-11-9-15(10-12-24)22-23-20(25)19-13-26-17-3-1-2-4-18(17)27-19/h1-8,19H,9-13H2,(H,23,25)/t19-/m0/s1
InChIKeySYUHIHFSWSWVOP-IBGZPJMESA-N
XLogP2.74
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.74
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

N-(cyclopentylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3712198
(3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7965511
N-(fluoren-9-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4205258
(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7530045
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 86980925
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
(3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237807
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
CID 7789290

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94866180) is (3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NN=C1CCN(c2ccc(F)cc2)CC1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SYUHIHFSWSWVOP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-14-5-7-16(8-6-14)24-11-9-15(10-12-24)22-23-20(25)19-13-26-17-3-1-2-4-18(17)27-19/h1-8,19H,9-13H2,(H,23,25)/t19-/m0/s1.
What are the key properties of (3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94866180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).