N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide

C15H19NO4 — CID 106123022

IUPACN-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1CCC(O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c17-12-4-1-10(2-5-12)8-16-15(18)11-3-6-13-14(7-11)20-9-19-13/h3,6-7,10,12,17H,1-2,4-5,8-9H2,(H,16,18)
InChIKeyPQPAITZBPZYJOP-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.70
Rot. Bonds3

About N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 106123022) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID106123022
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC NameN-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1CCC(O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c17-12-4-1-10(2-5-12)8-16-15(18)11-3-6-13-14(7-11)20-9-19-13/h3,6-7,10,12,17H,1-2,4-5,8-9H2,(H,16,18)
InChIKeyPQPAITZBPZYJOP-UHFFFAOYSA-N
XLogP1.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
N-[(4-hydroxycyclohexyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106124041
N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 91812988
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 120944561
3,4-dichloro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106122138
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
N-[(3-methylpiperidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 114699978
methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate
CID 165424249
N-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 98065279
4-fluoro-N-[(4-hydroxycyclohexyl)methyl]-3-methylbenzamide
CID 114146256
4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106122391
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 106123022) is N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC1CCC(O)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PQPAITZBPZYJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-12-4-1-10(2-5-12)8-16-15(18)11-3-6-13-14(7-11)20-9-19-13/h3,6-7,10,12,17H,1-2,4-5,8-9H2,(H,16,18).
What are the key properties of N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 106123022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).