N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide

C16H22N2O2 — CID 103829364

IUPACN-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESN[C@@H]1CCCC[C@H]1NC(=O)C1OCCc2ccccc21
InChIInChI=1S/C16H22N2O2/c17-13-7-3-4-8-14(13)18-16(19)15-12-6-2-1-5-11(12)9-10-20-15/h1-2,5-6,13-15H,3-4,7-10,17H2,(H,18,19)/t13-,14-,15?/m1/s1
InChIKeyQXRFOZHBOIJFIN-GRKKQISMSA-N
MW274.36 g/mol
LogP1.69
Rot. Bonds2

About N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide

N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 103829364) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID103829364
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESN[C@@H]1CCCC[C@H]1NC(=O)C1OCCc2ccccc21
InChIInChI=1S/C16H22N2O2/c17-13-7-3-4-8-14(13)18-16(19)15-12-6-2-1-5-11(12)9-10-20-15/h1-2,5-6,13-15H,3-4,7-10,17H2,(H,18,19)/t13-,14-,15?/m1/s1
InChIKeyQXRFOZHBOIJFIN-GRKKQISMSA-N
XLogP1.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858
N-(2-methylpiperidin-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 114695004
(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714516
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 60983878
N-(2-aminocycloheptyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63708325
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
N-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 55084255
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994997
N-(4-pyrimidin-2-yloxycyclohexyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 91626313

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide (CID 103829364) is N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide is N[C@@H]1CCCC[C@H]1NC(=O)C1OCCc2ccccc21.
What is the InChIKey of N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is QXRFOZHBOIJFIN-GRKKQISMSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-13-7-3-4-8-14(13)18-16(19)15-12-6-2-1-5-11(12)9-10-20-15/h1-2,5-6,13-15H,3-4,7-10,17H2,(H,18,19)/t13-,14-,15?/m1/s1.
What are the key properties of N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 103829364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).