3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide

C21H24N4O2 — CID 90505848

IUPAC3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C21H24N4O2/c1-2-3-12-27-17-10-8-16(9-11-17)22-21(26)25-13-15(14-25)20-23-18-6-4-5-7-19(18)24-20/h4-11,15H,2-3,12-14H2,1H3,(H,22,26)(H,23,24)
InChIKeyJKICKRQCVQEECC-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.37
Rot. Bonds6

About 3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide

3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide (PubChem CID 90505848) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide
PubChem CID90505848
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C21H24N4O2/c1-2-3-12-27-17-10-8-16(9-11-17)22-21(26)25-13-15(14-25)20-23-18-6-4-5-7-19(18)24-20/h4-11,15H,2-3,12-14H2,1H3,(H,22,26)(H,23,24)
InChIKeyJKICKRQCVQEECC-UHFFFAOYSA-N
XLogP4.37
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-butoxyphenyl)methanone
CID 46692363
3-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)azetidine-1-carboxamide
CID 90505815
3-(1H-benzimidazol-2-yl)-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide
CID 90505823
N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 3108313
3-(1H-benzimidazol-2-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]piperidine-1-carboxamide
CID 47041579
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one
CID 108762297
N-(4-butoxyphenyl)piperidine-1-carboxamide
CID 3042761
2-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 3231348
3-(1H-benzimidazol-2-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 44754575
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
2-(1-propylazetidin-3-yl)-1H-benzimidazole
CID 141153066
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 55497086

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide (CID 90505848) is 3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide is CCCCOc1ccc(NC(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide?
The InChIKey is JKICKRQCVQEECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-2-3-12-27-17-10-8-16(9-11-17)22-21(26)25-13-15(14-25)20-23-18-6-4-5-7-19(18)24-20/h4-11,15H,2-3,12-14H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide?
3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide is sourced from PubChem (CID 90505848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).