N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H14ClNO3 — CID 2867490

IUPACN-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1COc2ccccc2O1
InChIInChI=1S/C16H14ClNO3/c17-12-6-2-1-5-11(12)9-18-16(19)15-10-20-13-7-3-4-8-14(13)21-15/h1-8,15H,9-10H2,(H,18,19)
InChIKeyVJLZOOIYFSTMLQ-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.80
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2867490) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2867490
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC NameN-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1COc2ccccc2O1
InChIInChI=1S/C16H14ClNO3/c17-12-6-2-1-5-11(12)9-18-16(19)15-10-20-13-7-3-4-8-14(13)21-15/h1-8,15H,9-10H2,(H,18,19)
InChIKeyVJLZOOIYFSTMLQ-UHFFFAOYSA-N
XLogP2.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
(3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9048933
(2S)-N-[(2-chlorophenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492117
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648124
(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30379318
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79531291
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125148607
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47250318

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2867490) is N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1ccccc1Cl)C1COc2ccccc2O1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VJLZOOIYFSTMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-12-6-2-1-5-11(12)9-18-16(19)15-10-20-13-7-3-4-8-14(13)21-15/h1-8,15H,9-10H2,(H,18,19).
What are the key properties of N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2867490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).