N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide

C25H37N5O — CID 5308661

IUPACN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cc4c(n3)CCCCC4)CC2)c1
InChIInChI=1S/C25H37N5O/c1-20-9-10-21(2)24(17-20)29-15-13-28(14-16-29)12-6-11-26-25(31)19-30-18-22-7-4-3-5-8-23(22)27-30/h9-10,17-18H,3-8,11-16,19H2,1-2H3,(H,26,31)
InChIKeyLFBCVXSSKNDXQH-UHFFFAOYSA-N
MW423.61 g/mol
LogP3.10
Rot. Bonds7

About N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide

N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide (PubChem CID 5308661) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
PubChem CID5308661
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cc4c(n3)CCCCC4)CC2)c1
InChIInChI=1S/C25H37N5O/c1-20-9-10-21(2)24(17-20)29-15-13-28(14-16-29)12-6-11-26-25(31)19-30-18-22-7-4-3-5-8-23(22)27-30/h9-10,17-18H,3-8,11-16,19H2,1-2H3,(H,26,31)
InChIKeyLFBCVXSSKNDXQH-UHFFFAOYSA-N
XLogP3.10
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide (CID 5308661) is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide.
What is the SMILES notation for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The canonical SMILES for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide is Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cc4c(n3)CCCCC4)CC2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The InChIKey is LFBCVXSSKNDXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O/c1-20-9-10-21(2)24(17-20)29-15-13-28(14-16-29)12-6-11-26-25(31)19-30-18-22-7-4-3-5-8-23(22)27-30/h9-10,17-18H,3-8,11-16,19H2,1-2H3,(H,26,31).
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide has a molecular weight of 423.61 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide is sourced from PubChem (CID 5308661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).