N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine

C26H33N3O2 — CID 110827295

IUPACN'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine
SMILESCOc1ccc(C(CNC(N)c2cccc3ccccc23)N2CCCCC2)cc1OC
InChIInChI=1S/C26H33N3O2/c1-30-24-14-13-20(17-25(24)31-2)23(29-15-6-3-7-16-29)18-28-26(27)22-12-8-10-19-9-4-5-11-21(19)22/h4-5,8-14,17,23,26,28H,3,6-7,15-16,18,27H2,1-2H3
InChIKeyCDLDHZQNHABUSG-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.63
Rot. Bonds8

About N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine

N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine (PubChem CID 110827295) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine.

Molecular Properties

Compound NameN'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine
PubChem CID110827295
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC NameN'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine
SMILESCOc1ccc(C(CNC(N)c2cccc3ccccc23)N2CCCCC2)cc1OC
InChIInChI=1S/C26H33N3O2/c1-30-24-14-13-20(17-25(24)31-2)23(29-15-6-3-7-16-29)18-28-26(27)22-12-8-10-19-9-4-5-11-21(19)22/h4-5,8-14,17,23,26,28H,3,6-7,15-16,18,27H2,1-2H3
InChIKeyCDLDHZQNHABUSG-UHFFFAOYSA-N
XLogP4.63
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine?
The IUPAC name of N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine (CID 110827295) is N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine.
What is the SMILES notation for N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine?
The canonical SMILES for N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine is COc1ccc(C(CNC(N)c2cccc3ccccc23)N2CCCCC2)cc1OC.
What is the InChIKey of N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine?
The InChIKey is CDLDHZQNHABUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-30-24-14-13-20(17-25(24)31-2)23(29-15-6-3-7-16-29)18-28-26(27)22-12-8-10-19-9-4-5-11-21(19)22/h4-5,8-14,17,23,26,28H,3,6-7,15-16,18,27H2,1-2H3.
What are the key properties of N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine?
N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine has a molecular weight of 419.57 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1-naphthalen-1-ylmethanediamine is sourced from PubChem (CID 110827295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).