(1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium

C25H36ClN2O+ — CID 7463767

IUPAC(1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
SMILESCC(=O)N1CCC([NH2+][C@H](C)C23C[C@@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)CC1
InChIInChI=1S/C25H35ClN2O/c1-17(27-23-7-9-28(10-8-23)18(2)29)24-12-19-11-20(13-24)15-25(14-19,16-24)21-3-5-22(26)6-4-21/h3-6,17,19-20,23,27H,7-16H2,1-2H3/p+1/t17-,19-,20+,24?,25?/m1/s1
InChIKeyMEKRHULCOKGYIL-BSJYABEZSA-O
MW416.03 g/mol
LogP4.14
Rot. Bonds4

About (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium

(1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium (PubChem CID 7463767) has the molecular formula C25H36ClN2O+ and a molecular weight of 416.03 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
PubChem CID7463767
Molecular FormulaC25H36ClN2O+
Molecular Weight416.03 g/mol
Exact Mass415.25
IUPAC Name(1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
SMILESCC(=O)N1CCC([NH2+][C@H](C)C23C[C@@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)CC1
InChIInChI=1S/C25H35ClN2O/c1-17(27-23-7-9-28(10-8-23)18(2)29)24-12-19-11-20(13-24)15-25(14-19,16-24)21-3-5-22(26)6-4-21/h3-6,17,19-20,23,27H,7-16H2,1-2H3/p+1/t17-,19-,20+,24?,25?/m1/s1
InChIKeyMEKRHULCOKGYIL-BSJYABEZSA-O
XLogP4.14
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.03
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium with MolForge

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Related Compounds

1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone
CID 1350030
[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
CID 7428300
bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid
CID 171686660
trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
CID 98121570
cis-(1S,3R)-N-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
CID 98054951
N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
CID 2867814
N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine
CID 98249020
(1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine
CID 124718186
2-[(5R,7S)-3-(4-chlorophenyl)-1-adamantyl]-N-hydroxyacetamide
CID 71524756
1-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]piperidin-1-yl]ethanone
CID 81352402
(2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine
CID 98121589
1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium?
The IUPAC name of (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium (CID 7463767) is (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium.
What is the SMILES notation for (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium?
The canonical SMILES for (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium is CC(=O)N1CCC([NH2+][C@H](C)C23C[C@@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)CC1.
What is the InChIKey of (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium?
The InChIKey is MEKRHULCOKGYIL-BSJYABEZSA-O. The full InChI is InChI=1S/C25H35ClN2O/c1-17(27-23-7-9-28(10-8-23)18(2)29)24-12-19-11-20(13-24)15-25(14-19,16-24)21-3-5-22(26)6-4-21/h3-6,17,19-20,23,27H,7-16H2,1-2H3/p+1/t17-,19-,20+,24?,25?/m1/s1.
What are the key properties of (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium?
(1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium has a molecular weight of 416.03 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium is sourced from PubChem (CID 7463767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).