acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

C26H37N5O3 — CID 143366730

IUPACacetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESC#C.C=C1CC(NC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC(C)N1CCCN(C)C(C)=O
InChIInChI=1S/C24H35N5O3.C2H2/c1-16(2)28-21-10-7-8-11-22(21)29(24(28)32)23(31)25-20-14-17(3)27(18(4)15-20)13-9-12-26(6)19(5)30;1-2/h7-8,10-11,16,18,20H,3,9,12-15H2,1-2,4-6H3,(H,25,31);1-2H
InChIKeyGFZFWZHNFYXLOX-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.43
Rot. Bonds6

About acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (PubChem CID 143366730) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.

Molecular Properties

Compound Nameacetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
PubChem CID143366730
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Nameacetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESC#C.C=C1CC(NC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC(C)N1CCCN(C)C(C)=O
InChIInChI=1S/C24H35N5O3.C2H2/c1-16(2)28-21-10-7-8-11-22(21)29(24(28)32)23(31)25-20-14-17(3)27(18(4)15-20)13-9-12-26(6)19(5)30;1-2/h7-8,10-11,16,18,20H,3,9,12-15H2,1-2,4-6H3,(H,25,31);1-2H
InChIKeyGFZFWZHNFYXLOX-UHFFFAOYSA-N
XLogP3.43
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
CID 88638
1-Ebio
CID 82320
1,3-dihydro-1-(1,2,3,6-tetrahydro-4-pyridinyl)-2H-benzimidazol-2-one
CID 75070
1-propyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 1527023
Bimu 1
CID 9929033
1-(Propan-2-yl)-1,3-dihydro-2H-benzimidazol-2-one
CID 1653580
Itasetron
CID 6918106
1-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzo[d]imidazol-2(3H)-one
CID 23369455
1-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzo[d]imidazol-2(3H)-one
CID 23369457
3-ethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxobenzimidazole-1-carboxamide
CID 130946
3-Isopropyl-2-oxo-2,3-dihydro-benzoimidazole-1-carboxylic acid (8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-amide
CID 131725
NS 521 oxalate
CID 9907039

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The IUPAC name of acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (CID 143366730) is acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.
What is the SMILES notation for acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The canonical SMILES for acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is C#C.C=C1CC(NC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC(C)N1CCCN(C)C(C)=O.
What is the InChIKey of acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The InChIKey is GFZFWZHNFYXLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.C2H2/c1-16(2)28-21-10-7-8-11-22(21)29(24(28)32)23(31)25-20-14-17(3)27(18(4)15-20)13-9-12-26(6)19(5)30;1-2/h7-8,10-11,16,18,20H,3,9,12-15H2,1-2,4-6H3,(H,25,31);1-2H.
What are the key properties of acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is sourced from PubChem (CID 143366730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).