4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride

C24H29ClN2O2 — CID 14392041

IUPAC4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride
SMILESCOc1ccc(C2(C#N)CCC(NC3Cc4ccccc4C3)CC2)cc1OC.Cl
InChIInChI=1S/C24H28N2O2.ClH/c1-27-22-8-7-19(15-23(22)28-2)24(16-25)11-9-20(10-12-24)26-21-13-17-5-3-4-6-18(17)14-21;/h3-8,15,20-21,26H,9-14H2,1-2H3;1H
InChIKeyOSBPKODCLUOUAF-UHFFFAOYSA-N
MW412.96 g/mol
LogP4.59
Rot. Bonds5

About 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride

4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride (PubChem CID 14392041) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride
PubChem CID14392041
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride
SMILESCOc1ccc(C2(C#N)CCC(NC3Cc4ccccc4C3)CC2)cc1OC.Cl
InChIInChI=1S/C24H28N2O2.ClH/c1-27-22-8-7-19(15-23(22)28-2)24(16-25)11-9-20(10-12-24)26-21-13-17-5-3-4-6-18(17)14-21;/h3-8,15,20-21,26H,9-14H2,1-2H3;1H
InChIKeyOSBPKODCLUOUAF-UHFFFAOYSA-N
XLogP4.59
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride?
The IUPAC name of 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride (CID 14392041) is 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride is COc1ccc(C2(C#N)CCC(NC3Cc4ccccc4C3)CC2)cc1OC.Cl.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride?
The InChIKey is OSBPKODCLUOUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2.ClH/c1-27-22-8-7-19(15-23(22)28-2)24(16-25)11-9-20(10-12-24)26-21-13-17-5-3-4-6-18(17)14-21;/h3-8,15,20-21,26H,9-14H2,1-2H3;1H.
What are the key properties of 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride?
4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride is sourced from PubChem (CID 14392041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).