N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide

C26H31N3O — CID 127026123

IUPACN-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
SMILESCc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C26H31N3O/c1-21-8-2-5-11-25(21)29-18-16-28(17-19-29)15-7-6-14-27-26(30)24-13-12-22-9-3-4-10-23(22)20-24/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
InChIKeyUCZBYQLMYSGJSK-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.48
Rot. Bonds7

About N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide

N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide (PubChem CID 127026123) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
PubChem CID127026123
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC NameN-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
SMILESCc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C26H31N3O/c1-21-8-2-5-11-25(21)29-18-16-28(17-19-29)15-7-6-14-27-26(30)24-13-12-22-9-3-4-10-23(22)20-24/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
InChIKeyUCZBYQLMYSGJSK-UHFFFAOYSA-N
XLogP4.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide (CID 127026123) is N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide is Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide?
The InChIKey is UCZBYQLMYSGJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-21-8-2-5-11-25(21)29-18-16-28(17-19-29)15-7-6-14-27-26(30)24-13-12-22-9-3-4-10-23(22)20-24/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30).
What are the key properties of N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide?
N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127026123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).