1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone

C25H35ClN2O — CID 1350030

IUPAC1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N[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/t17-,19-,20+,24?,25?/m0/s1
InChIKeyMEKRHULCOKGYIL-VKGBSDOGSA-N
MW415.02 g/mol
LogP5.17
Rot. Bonds4

About 1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone

1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone (PubChem CID 1350030) has the molecular formula C25H35ClN2O and a molecular weight of 415.02 g/mol. Its IUPAC name is 1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone
PubChem CID1350030
Molecular FormulaC25H35ClN2O
Molecular Weight415.02 g/mol
Exact Mass414.24
IUPAC Name1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N[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/t17-,19-,20+,24?,25?/m0/s1
InChIKeyMEKRHULCOKGYIL-VKGBSDOGSA-N
XLogP5.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.02
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
CID 7463767
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
[(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
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
N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
CID 24999952
2-[(5R,7S)-3-(4-chlorophenyl)-1-adamantyl]-N-hydroxyacetamide
CID 71524756

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone (CID 1350030) is 1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N[C@@H](C)C23C[C@@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone?
The InChIKey is MEKRHULCOKGYIL-VKGBSDOGSA-N. 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/t17-,19-,20+,24?,25?/m0/s1.
What are the key properties of 1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone?
1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone has a molecular weight of 415.02 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 1350030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).