(4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone

C30H46N4O2 — CID 99948141

IUPAC(4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(N3CCC(N[C@H](C)C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)CC3)cc2)CC1
InChIInChI=1S/C30H46N4O2/c1-3-32-12-14-34(15-13-32)28(35)25-4-6-27(7-5-25)33-10-8-26(9-11-33)31-22(2)29-17-23-16-24(18-29)20-30(36,19-23)21-29/h4-7,22-24,26,31,36H,3,8-21H2,1-2H3/t22-,23-,24-,29?,30?/m1/s1
InChIKeyZLKKUZIHZIXLJG-OMKMGTORSA-N
MW494.72 g/mol
LogP3.74
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone

(4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone (PubChem CID 99948141) has the molecular formula C30H46N4O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone
PubChem CID99948141
Molecular FormulaC30H46N4O2
Molecular Weight494.72 g/mol
Exact Mass494.36
IUPAC Name(4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(N3CCC(N[C@H](C)C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)CC3)cc2)CC1
InChIInChI=1S/C30H46N4O2/c1-3-32-12-14-34(15-13-32)28(35)25-4-6-27(7-5-25)33-10-8-26(9-11-33)31-22(2)29-17-23-16-24(18-29)20-30(36,19-23)21-29/h4-7,22-24,26,31,36H,3,8-21H2,1-2H3/t22-,23-,24-,29?,30?/m1/s1
InChIKeyZLKKUZIHZIXLJG-OMKMGTORSA-N
XLogP3.74
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(4-ethylpiperazin-1-yl)-[4-[4-[(1-methylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]methanone
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(4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 119826621
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-ethylpiperazin-1-yl)phenyl]methanone;dihydrochloride
CID 120819644
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42484509
[4-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 118758237
[4-(4-ethylpiperazin-1-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124684035
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 3737936
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 3833211
ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone (CID 99948141) is (4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone is CCN1CCN(C(=O)c2ccc(N3CCC(N[C@H](C)C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)CC3)cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone?
The InChIKey is ZLKKUZIHZIXLJG-OMKMGTORSA-N. The full InChI is InChI=1S/C30H46N4O2/c1-3-32-12-14-34(15-13-32)28(35)25-4-6-27(7-5-25)33-10-8-26(9-11-33)31-22(2)29-17-23-16-24(18-29)20-30(36,19-23)21-29/h4-7,22-24,26,31,36H,3,8-21H2,1-2H3/t22-,23-,24-,29?,30?/m1/s1.
What are the key properties of (4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone?
(4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone has a molecular weight of 494.72 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[4-[4-[[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]amino]piperidin-1-yl]phenyl]methanone is sourced from PubChem (CID 99948141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).