N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C16H20ClNO3 — CID 106132192

IUPACN-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)c1cccc2c1OCCO2
InChIInChI=1S/C16H20ClNO3/c17-12-4-1-3-11(9-12)10-18-16(19)13-5-2-6-14-15(13)21-8-7-20-14/h2,5-6,11-12H,1,3-4,7-10H2,(H,18,19)
InChIKeyKBVYBWNZKIOLLG-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.99
Rot. Bonds3

About N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 106132192) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID106132192
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)c1cccc2c1OCCO2
InChIInChI=1S/C16H20ClNO3/c17-12-4-1-3-11(9-12)10-18-16(19)13-5-2-6-14-15(13)21-8-7-20-14/h2,5-6,11-12H,1,3-4,7-10H2,(H,18,19)
InChIKeyKBVYBWNZKIOLLG-UHFFFAOYSA-N
XLogP2.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-hydroxycyclobutyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 66004684
N-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 71645408
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942
N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67449687
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 70549576
N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 20544751
N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 6927860
N-[(3-chlorocyclohexyl)methyl]-2-hydroxy-3-methoxybenzamide
CID 106132057
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-(2-piperidin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60902424
N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113275942

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 106132192) is N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCC1CCCC(Cl)C1)c1cccc2c1OCCO2.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is KBVYBWNZKIOLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-12-4-1-3-11(9-12)10-18-16(19)13-5-2-6-14-15(13)21-8-7-20-14/h2,5-6,11-12H,1,3-4,7-10H2,(H,18,19).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 309.79 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 106132192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).