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

C16H21NO4 — CID 64911942

IUPACN-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCCCC1O)c1cccc2c1OCCO2
InChIInChI=1S/C16H21NO4/c18-13-6-2-1-4-11(13)10-17-16(19)12-5-3-7-14-15(12)21-9-8-20-14/h3,5,7,11,13,18H,1-2,4,6,8-10H2,(H,17,19)
InChIKeyOTHRPCRLSGMQKD-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.74
Rot. Bonds3

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

N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 64911942) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID64911942
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC NameN-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCCCC1O)c1cccc2c1OCCO2
InChIInChI=1S/C16H21NO4/c18-13-6-2-1-4-11(13)10-17-16(19)12-5-3-7-14-15(12)21-9-8-20-14/h3,5,7,11,13,18H,1-2,4,6,8-10H2,(H,17,19)
InChIKeyOTHRPCRLSGMQKD-UHFFFAOYSA-N
XLogP1.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-hydroxycyclobutyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 66004684
N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106132192
N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 6927860
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67449687
N-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 71645408
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 70549576
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680
N-[2-(aminomethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62955505
3-hydroxy-N-[(2-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 82828909
N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylbenzamide
CID 70846071
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-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 64911942) is N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCC1CCCCC1O)c1cccc2c1OCCO2.
What is the InChIKey of N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is OTHRPCRLSGMQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-13-6-2-1-4-11(13)10-17-16(19)12-5-3-7-14-15(12)21-9-8-20-14/h3,5,7,11,13,18H,1-2,4,6,8-10H2,(H,17,19).
What are the key properties of N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 64911942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).