6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

C22H26N6O3 — CID 156756246

IUPAC6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)C=CCCC(N)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C22H26N6O3/c1-27(2)20(29)12-6-3-8-15(23)21(30)26-18-11-7-13-28(22(18)31)14-19-24-16-9-4-5-10-17(16)25-19/h4-7,9-13,15H,3,8,14,23H2,1-2H3,(H,24,25)(H,26,30)
InChIKeyNIAAGVVIOMVQAH-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.46
Rot. Bonds8

About 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (PubChem CID 156756246) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
PubChem CID156756246
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)C=CCCC(N)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C22H26N6O3/c1-27(2)20(29)12-6-3-8-15(23)21(30)26-18-11-7-13-28(22(18)31)14-19-24-16-9-4-5-10-17(16)25-19/h4-7,9-13,15H,3,8,14,23H2,1-2H3,(H,24,25)(H,26,30)
InChIKeyNIAAGVVIOMVQAH-UHFFFAOYSA-N
XLogP1.46
TPSA126.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide with MolForge

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Related Compounds

[1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146349305
(E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 146348584
[(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid
CID 146349010
methyl N-[(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363706
[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146347968
[7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid
CID 146347824
[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid
CID 146347821
(E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide
CID 161068145
6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 156756259
[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146348190
(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide
CID 170071714
methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
CID 175137936

Frequently Asked Questions

What is the IUPAC name of 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The IUPAC name of 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (CID 156756246) is 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is CN(C)C(=O)C=CCCC(N)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O.
What is the InChIKey of 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The InChIKey is NIAAGVVIOMVQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-27(2)20(29)12-6-3-8-15(23)21(30)26-18-11-7-13-28(22(18)31)14-19-24-16-9-4-5-10-17(16)25-19/h4-7,9-13,15H,3,8,14,23H2,1-2H3,(H,24,25)(H,26,30).
What are the key properties of 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide has a molecular weight of 422.49 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 156756246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).