N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H22N2O3 — CID 3976015

IUPACN-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(C)c2c(c1)C(=NNC(=O)C1COc3ccccc3O1)CCC2
InChIInChI=1S/C21H22N2O3/c1-13-10-14(2)15-6-5-7-17(16(15)11-13)22-23-21(24)20-12-25-18-8-3-4-9-19(18)26-20/h3-4,8-11,20H,5-7,12H2,1-2H3,(H,23,24)
InChIKeyRHFVEDZZOVSLTO-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.30
Rot. Bonds2

About N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3976015) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3976015
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(C)c2c(c1)C(=NNC(=O)C1COc3ccccc3O1)CCC2
InChIInChI=1S/C21H22N2O3/c1-13-10-14(2)15-6-5-7-17(16(15)11-13)22-23-21(24)20-12-25-18-8-3-4-9-19(18)26-20/h3-4,8-11,20H,5-7,12H2,1-2H3,(H,23,24)
InChIKeyRHFVEDZZOVSLTO-UHFFFAOYSA-N
XLogP3.30
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.30
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

(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7530045
N-(cyclopentylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3712198
(3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7716368
N-(fluoren-9-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4205258
1-[(Z)-(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-methylphenyl)thiourea
CID 6523658
(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731678
2,3-dihydro-1,4-benzodioxin-3-yl-(3,5-dimethylphenyl)methanone
CID 65350957
(3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237800
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7493697
(3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237807
(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081

Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3976015) is N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(C)c2c(c1)C(=NNC(=O)C1COc3ccccc3O1)CCC2.
What is the InChIKey of N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RHFVEDZZOVSLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-10-14(2)15-6-5-7-17(16(15)11-13)22-23-21(24)20-12-25-18-8-3-4-9-19(18)26-20/h3-4,8-11,20H,5-7,12H2,1-2H3,(H,23,24).
What are the key properties of N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3976015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).