2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide

C21H36N4O2 — CID 166286453

IUPAC2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide
SMILESCC1CCCC(NC(=O)CN2CCN(C(=O)C(C)(C)C3=CCNC3)CC2)C1
InChIInChI=1S/C21H36N4O2/c1-16-5-4-6-18(13-16)23-19(26)15-24-9-11-25(12-10-24)20(27)21(2,3)17-7-8-22-14-17/h7,16,18,22H,4-6,8-15H2,1-3H3,(H,23,26)
InChIKeyITTMQCSSHINWGT-UHFFFAOYSA-N
MW376.55 g/mol
LogP1.38
Rot. Bonds5

About 2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide

2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide (PubChem CID 166286453) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide
PubChem CID166286453
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide
SMILESCC1CCCC(NC(=O)CN2CCN(C(=O)C(C)(C)C3=CCNC3)CC2)C1
InChIInChI=1S/C21H36N4O2/c1-16-5-4-6-18(13-16)23-19(26)15-24-9-11-25(12-10-24)20(27)21(2,3)17-7-8-22-14-17/h7,16,18,22H,4-6,8-15H2,1-3H3,(H,23,26)
InChIKeyITTMQCSSHINWGT-UHFFFAOYSA-N
XLogP1.38
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylcyclohexyl)-2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]acetamide
CID 86901724
2-[4-[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]piperazin-1-yl]-N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 100896929
2-[4-(2-ethoxyacetyl)piperazin-1-yl]-N-[(1R,3S)-3-methylcyclohexyl]acetamide
CID 95172388
2-[4-(2-ethoxyacetyl)piperazin-1-yl]-N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 95172391
N-(3-methylcyclohexyl)-2-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 133293470
N-(3-methylcyclohexyl)-2-[4-[(2R)-piperidine-2-carbonyl]piperazin-1-yl]acetamide;dihydrochloride
CID 119876760
2-[4-(4-methoxypiperidine-4-carbonyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide
CID 119876809
2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride
CID 119876812
2-[4-(3-ethoxypropanoyl)piperazin-1-yl]-N-[(1R,3S)-3-methylcyclohexyl]acetamide
CID 95172406
N-[(1S,3R)-3-methylcyclohexyl]-2-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]acetamide
CID 95617402
2-[4-(4-aminopentanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide
CID 120565362
N-[(1R,3S)-3-methylcyclohexyl]-2-[4-(2-propan-2-ylsulfanylethyl)piperazin-1-yl]acetamide
CID 124842311

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide?
The IUPAC name of 2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide (CID 166286453) is 2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide is CC1CCCC(NC(=O)CN2CCN(C(=O)C(C)(C)C3=CCNC3)CC2)C1.
What is the InChIKey of 2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide?
The InChIKey is ITTMQCSSHINWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-16-5-4-6-18(13-16)23-19(26)15-24-9-11-25(12-10-24)20(27)21(2,3)17-7-8-22-14-17/h7,16,18,22H,4-6,8-15H2,1-3H3,(H,23,26).
What are the key properties of 2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide?
2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide has a molecular weight of 376.55 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,5-dihydro-1H-pyrrol-3-yl)-2-methylpropanoyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide is sourced from PubChem (CID 166286453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).