(2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide

C21H32N4O2 — CID 120636357

IUPAC(2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCCCC(=O)N2CCN(c3ccccc3)CC2)CCN1
InChIInChI=1S/C21H32N4O2/c1-17-16-18(9-11-22-17)21(27)23-10-5-8-20(26)25-14-12-24(13-15-25)19-6-3-2-4-7-19/h2-4,6-7,17-18,22H,5,8-16H2,1H3,(H,23,27)/t17-,18-/m0/s1
InChIKeyLMCYMYJQXZEKSD-ROUUACIJSA-N
MW372.51 g/mol
LogP1.62
Rot. Bonds6

About (2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide

(2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide (PubChem CID 120636357) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide
PubChem CID120636357
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCCCC(=O)N2CCN(c3ccccc3)CC2)CCN1
InChIInChI=1S/C21H32N4O2/c1-17-16-18(9-11-22-17)21(27)23-10-5-8-20(26)25-14-12-24(13-15-25)19-6-3-2-4-7-19/h2-4,6-7,17-18,22H,5,8-16H2,1H3,(H,23,27)/t17-,18-/m0/s1
InChIKeyLMCYMYJQXZEKSD-ROUUACIJSA-N
XLogP1.62
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 120621777
(2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120629082
N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide;dihydrochloride
CID 119870654
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
(2S,4S)-2-methyl-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 120617690
2-methyl-N-(2-methyl-2-phenylpropyl)piperidine-4-carboxamide
CID 106739532
(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride
CID 120632247
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
4-ethoxy-3-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 86938558
2-(4-aminophenyl)-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 119885899

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide?
The IUPAC name of (2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide (CID 120636357) is (2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)NCCCC(=O)N2CCN(c3ccccc3)CC2)CCN1.
What is the InChIKey of (2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide?
The InChIKey is LMCYMYJQXZEKSD-ROUUACIJSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-17-16-18(9-11-22-17)21(27)23-10-5-8-20(26)25-14-12-24(13-15-25)19-6-3-2-4-7-19/h2-4,6-7,17-18,22H,5,8-16H2,1H3,(H,23,27)/t17-,18-/m0/s1.
What are the key properties of (2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide?
(2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide is sourced from PubChem (CID 120636357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).