(3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H30N2O3 — CID 7716368

IUPAC(3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=C1CCCCCCCCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H30N2O3/c24-21(20-16-25-18-14-10-11-15-19(18)26-20)23-22-17-12-8-6-4-2-1-3-5-7-9-13-17/h10-11,14-15,20H,1-9,12-13,16H2,(H,23,24)/t20-/m1/s1
InChIKeyVUWBZEXQQWGYTK-HXUWFJFHSA-N
MW358.48 g/mol
LogP4.60
Rot. Bonds2

About (3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7716368) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7716368
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=C1CCCCCCCCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H30N2O3/c24-21(20-16-25-18-14-10-11-15-19(18)26-20)23-22-17-12-8-6-4-2-1-3-5-7-9-13-17/h10-11,14-15,20H,1-9,12-13,16H2,(H,23,24)/t20-/m1/s1
InChIKeyVUWBZEXQQWGYTK-HXUWFJFHSA-N
XLogP4.60
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.60
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

N-(cyclopentylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3712198
N-(fluoren-9-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4205258
(3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94866180
(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7530045
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
N'-(2-cyclohexylideneacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60574660
N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3976015
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7716368) is (3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NN=C1CCCCCCCCCCC1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VUWBZEXQQWGYTK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-21(20-16-25-18-14-10-11-15-19(18)26-20)23-22-17-12-8-6-4-2-1-3-5-7-9-13-17/h10-11,14-15,20H,1-9,12-13,16H2,(H,23,24)/t20-/m1/s1.
What are the key properties of (3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7716368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).