2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one

C28H45N5O2 — CID 142884733

IUPAC2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)N2CCN(c3ccc(CCCCN4CCCCC4)cc3)CC2)CC1
InChIInChI=1S/C28H45N5O2/c1-24(2)27(34)31-18-22-33(23-19-31)28(35)32-20-16-30(17-21-32)26-11-9-25(10-12-26)8-4-7-15-29-13-5-3-6-14-29/h9-12,24H,3-8,13-23H2,1-2H3
InChIKeyLNJLBSICYAZGCB-UHFFFAOYSA-N
MW483.70 g/mol
LogP3.54
Rot. Bonds7

About 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 142884733) has the molecular formula C28H45N5O2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID142884733
Molecular FormulaC28H45N5O2
Molecular Weight483.70 g/mol
Exact Mass483.36
IUPAC Name2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)N2CCN(c3ccc(CCCCN4CCCCC4)cc3)CC2)CC1
InChIInChI=1S/C28H45N5O2/c1-24(2)27(34)31-18-22-33(23-19-31)28(35)32-20-16-30(17-21-32)26-11-9-25(10-12-26)8-4-7-15-29-13-5-3-6-14-29/h9-12,24H,3-8,13-23H2,1-2H3
InChIKeyLNJLBSICYAZGCB-UHFFFAOYSA-N
XLogP3.54
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

[4-[4-(4-fluorophenyl)butyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 70381756
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 936774
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 51172052
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
CID 1055952
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 18196358
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 772363
2-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
CID 16889525
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
3-[4-(azepan-1-yl)phenyl]propan-1-amine
CID 28806979
1-(4-pentylphenyl)pyrrolidine
CID 168512151
4-[4-(6-phenylhexyl)piperazin-1-yl]phenol
CID 69479444
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one (CID 142884733) is 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(C(=O)N2CCN(c3ccc(CCCCN4CCCCC4)cc3)CC2)CC1.
What is the InChIKey of 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is LNJLBSICYAZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O2/c1-24(2)27(34)31-18-22-33(23-19-31)28(35)32-20-16-30(17-21-32)26-11-9-25(10-12-26)8-4-7-15-29-13-5-3-6-14-29/h9-12,24H,3-8,13-23H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 483.70 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 142884733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).