N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C21H23N3O — CID 17474306

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESC1CCC2=C(C1)C=CC(=C2)C(=O)NCCCC3=NC4=CC=CC=C4N3
InChIInChI=1S/C21H23N3O/c25-21(17-12-11-15-6-1-2-7-16(15)14-17)22-13-5-10-20-23-18-8-3-4-9-19(18)24-20/h3-4,8-9,11-12,14H,1-2,5-7,10,13H2,(H,22,25)(H,23,24)
InChIKeyYWNKCMLRWPXFJD-UHFFFAOYSA-N
MW333.40 g/mol
LogP4.50
Rot. Bonds5

About N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 17474306) has the molecular formula C21H23N3O and a molecular weight of 333.40 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID17474306
Molecular FormulaC21H23N3O
Molecular Weight333.40 g/mol
Exact Mass333.18
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESC1CCC2=C(C1)C=CC(=C2)C(=O)NCCCC3=NC4=CC=CC=C4N3
InChIInChI=1S/C21H23N3O/c25-21(17-12-11-15-6-1-2-7-16(15)14-17)22-13-5-10-20-23-18-8-3-4-9-19(18)24-20/h3-4,8-9,11-12,14H,1-2,5-7,10,13H2,(H,22,25)(H,23,24)
InChIKeyYWNKCMLRWPXFJD-UHFFFAOYSA-N
XLogP4.50
TPSA57.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity454

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 17474306) is N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is C1CCC2=C(C1)C=CC(=C2)C(=O)NCCCC3=NC4=CC=CC=C4N3.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is YWNKCMLRWPXFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c25-21(17-12-11-15-6-1-2-7-16(15)14-17)22-13-5-10-20-23-18-8-3-4-9-19(18)24-20/h3-4,8-9,11-12,14H,1-2,5-7,10,13H2,(H,22,25)(H,23,24).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 333.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 17474306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).