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

C17H24N2O2 — CID 119994997

IUPACN-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESNC1(CNC(=O)C2OCCc3ccccc32)CCCCC1
InChIInChI=1S/C17H24N2O2/c18-17(9-4-1-5-10-17)12-19-16(20)15-14-7-3-2-6-13(14)8-11-21-15/h2-3,6-7,15H,1,4-5,8-12,18H2,(H,19,20)
InChIKeyKLVCQIQCUBSKKI-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.08
Rot. Bonds3

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

N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 119994997) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID119994997
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESNC1(CNC(=O)C2OCCc3ccccc32)CCCCC1
InChIInChI=1S/C17H24N2O2/c18-17(9-4-1-5-10-17)12-19-16(20)15-14-7-3-2-6-13(14)8-11-21-15/h2-3,6-7,15H,1,4-5,8-12,18H2,(H,19,20)
InChIKeyKLVCQIQCUBSKKI-UHFFFAOYSA-N
XLogP2.08
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119994996
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120541706
1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119994934
N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 114383356
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858
N-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 55084255
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119041543
N-[(1-aminocycloheptyl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 154578163
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119404536
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2969137

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide (CID 119994997) is N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide is NC1(CNC(=O)C2OCCc3ccccc32)CCCCC1.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is KLVCQIQCUBSKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c18-17(9-4-1-5-10-17)12-19-16(20)15-14-7-3-2-6-13(14)8-11-21-15/h2-3,6-7,15H,1,4-5,8-12,18H2,(H,19,20).
What are the key properties of N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 119994997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).