N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide

C22H23N3O — CID 22149297

IUPACN-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide
SMILESN/C(=N\CCCCc1ccccc1)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C22H23N3O/c23-22(24-16-7-6-11-17-9-2-1-3-10-17)25-21(26)20-15-8-13-18-12-4-5-14-19(18)20/h1-5,8-10,12-15H,6-7,11,16H2,(H3,23,24,25,26)
InChIKeyASCNNIHLNNCTAT-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.91
Rot. Bonds6

About N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide

N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide (PubChem CID 22149297) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide
PubChem CID22149297
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC NameN-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide
SMILESN/C(=N\CCCCc1ccccc1)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C22H23N3O/c23-22(24-16-7-6-11-17-9-2-1-3-10-17)25-21(26)20-15-8-13-18-12-4-5-14-19(18)20/h1-5,8-10,12-15H,6-7,11,16H2,(H3,23,24,25,26)
InChIKeyASCNNIHLNNCTAT-UHFFFAOYSA-N
XLogP3.91
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide?
The IUPAC name of N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide (CID 22149297) is N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide is N/C(=N\CCCCc1ccccc1)NC(=O)c1cccc2ccccc12.
What is the InChIKey of N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide?
The InChIKey is ASCNNIHLNNCTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c23-22(24-16-7-6-11-17-9-2-1-3-10-17)25-21(26)20-15-8-13-18-12-4-5-14-19(18)20/h1-5,8-10,12-15H,6-7,11,16H2,(H3,23,24,25,26).
What are the key properties of N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide?
N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide is sourced from PubChem (CID 22149297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).