N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide

C33H37N3O — CID 24873453

IUPACN-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide
SMILESO=C(NCCCCN1CCC(N(Cc2ccccc2)c2ccccc2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C33H37N3O/c37-33(30-18-17-28-13-7-8-14-29(28)25-30)34-21-9-10-22-35-23-19-32(20-24-35)36(31-15-5-2-6-16-31)26-27-11-3-1-4-12-27/h1-8,11-18,25,32H,9-10,19-24,26H2,(H,34,37)
InChIKeyXCARDCCUPWWHMP-UHFFFAOYSA-N
MW491.68 g/mol
LogP6.52
Rot. Bonds10

About N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide

N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide (PubChem CID 24873453) has the molecular formula C33H37N3O and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide
PubChem CID24873453
Molecular FormulaC33H37N3O
Molecular Weight491.68 g/mol
Exact Mass491.29
IUPAC NameN-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide
SMILESO=C(NCCCCN1CCC(N(Cc2ccccc2)c2ccccc2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C33H37N3O/c37-33(30-18-17-28-13-7-8-14-29(28)25-30)34-21-9-10-22-35-23-19-32(20-24-35)36(31-15-5-2-6-16-31)26-27-11-3-1-4-12-27/h1-8,11-18,25,32H,9-10,19-24,26H2,(H,34,37)
InChIKeyXCARDCCUPWWHMP-UHFFFAOYSA-N
XLogP6.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 56.52
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-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide (CID 24873453) is N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide is O=C(NCCCCN1CCC(N(Cc2ccccc2)c2ccccc2)CC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide?
The InChIKey is XCARDCCUPWWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O/c37-33(30-18-17-28-13-7-8-14-29(28)25-30)34-21-9-10-22-35-23-19-32(20-24-35)36(31-15-5-2-6-16-31)26-27-11-3-1-4-12-27/h1-8,11-18,25,32H,9-10,19-24,26H2,(H,34,37).
What are the key properties of N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide?
N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide has a molecular weight of 491.68 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-benzylanilino)piperidin-1-yl]butyl]naphthalene-2-carboxamide is sourced from PubChem (CID 24873453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).