(3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H18N2O3 — CID 9238112

IUPAC(3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\[C@H]1CC=CCC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H18N2O3/c19-16(18-17-10-12-6-2-1-3-7-12)15-11-20-13-8-4-5-9-14(13)21-15/h1-2,4-5,8-10,12,15H,3,6-7,11H2,(H,18,19)/b17-10-/t12-,15-/m0/s1
InChIKeyKDSMVRYXMDMXKF-PMTGEKCKSA-N
MW286.33 g/mol
LogP2.28
Rot. Bonds3

About (3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9238112) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9238112
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\[C@H]1CC=CCC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H18N2O3/c19-16(18-17-10-12-6-2-1-3-7-12)15-11-20-13-8-4-5-9-14(13)21-15/h1-2,4-5,8-10,12,15H,3,6-7,11H2,(H,18,19)/b17-10-/t12-,15-/m0/s1
InChIKeyKDSMVRYXMDMXKF-PMTGEKCKSA-N
XLogP2.28
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
(3S)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7038441
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837239
(3S)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7411812
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9238112) is (3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C\[C@H]1CC=CCC1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KDSMVRYXMDMXKF-PMTGEKCKSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-16(18-17-10-12-6-2-1-3-7-12)15-11-20-13-8-4-5-9-14(13)21-15/h1-2,4-5,8-10,12,15H,3,6-7,11H2,(H,18,19)/b17-10-/t12-,15-/m0/s1.
What are the key properties of (3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9238112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).