[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride

C25H37ClN2O — CID 119596106

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCCC(C(C)N)C5)(C4)C2)C3)cc1.Cl
InChIInChI=1S/C25H36N2O.ClH/c1-17-5-7-22(8-6-17)24-11-19-10-20(12-24)14-25(13-19,16-24)23(28)27-9-3-4-21(15-27)18(2)26;/h5-8,18-21H,3-4,9-16,26H2,1-2H3;1H
InChIKeyPQBJCKFAPOWTCY-UHFFFAOYSA-N
MW417.04 g/mol
LogP4.84
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride (PubChem CID 119596106) has the molecular formula C25H37ClN2O and a molecular weight of 417.04 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride
PubChem CID119596106
Molecular FormulaC25H37ClN2O
Molecular Weight417.04 g/mol
Exact Mass416.26
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCCC(C(C)N)C5)(C4)C2)C3)cc1.Cl
InChIInChI=1S/C25H36N2O.ClH/c1-17-5-7-22(8-6-17)24-11-19-10-20(12-24)14-25(13-19,16-24)23(28)27-9-3-4-21(15-27)18(2)26;/h5-8,18-21H,3-4,9-16,26H2,1-2H3;1H
InChIKeyPQBJCKFAPOWTCY-UHFFFAOYSA-N
XLogP4.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.04
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride with MolForge

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Related Compounds

1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389
1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile
CID 49062811
2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid
CID 122714512
[3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 166217046
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4803582
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 119593580
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride
CID 119593064
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride (CID 119596106) is [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride is Cc1ccc(C23CC4CC(CC(C(=O)N5CCCC(C(C)N)C5)(C4)C2)C3)cc1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride?
The InChIKey is PQBJCKFAPOWTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O.ClH/c1-17-5-7-22(8-6-17)24-11-19-10-20(12-24)14-25(13-19,16-24)23(28)27-9-3-4-21(15-27)18(2)26;/h5-8,18-21H,3-4,9-16,26H2,1-2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride has a molecular weight of 417.04 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride is sourced from PubChem (CID 119596106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).