(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide

C21H23N5O3 — CID 170071714

IUPAC(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide
SMILESCNC(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C21H23N5O3/c1-22-19(27)11-3-2-4-12-20(28)25-17-10-7-13-26(21(17)29)14-18-23-15-8-5-6-9-16(15)24-18/h3,5-11,13H,2,4,12,14H2,1H3,(H,22,27)(H,23,24)(H,25,28)/b11-3+
InChIKeyNKZPPQKSGMFCQD-QDEBKDIKSA-N
MW393.45 g/mol
LogP2.18
Rot. Bonds8

About (E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide

(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide (PubChem CID 170071714) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide
PubChem CID170071714
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide
SMILESCNC(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C21H23N5O3/c1-22-19(27)11-3-2-4-12-20(28)25-17-10-7-13-26(21(17)29)14-18-23-15-8-5-6-9-16(15)24-18/h3,5-11,13H,2,4,12,14H2,1H3,(H,22,27)(H,23,24)(H,25,28)/b11-3+
InChIKeyNKZPPQKSGMFCQD-QDEBKDIKSA-N
XLogP2.18
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 153403171
6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 156756246
[(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
N-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]formamide
CID 153403078
[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)-N,N-dimethyl-N'-[1-[[6-methyl-4-(2-methylpropyl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide
CID 170071375
(E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 170072589
(E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide
CID 170072444
(E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide
CID 170071382
(E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate
CID 153403256
tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate
CID 170075669

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide?
The IUPAC name of (E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide (CID 170071714) is (E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide.
What is the SMILES notation for (E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide?
The canonical SMILES for (E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide is CNC(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O.
What is the InChIKey of (E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide?
The InChIKey is NKZPPQKSGMFCQD-QDEBKDIKSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-22-19(27)11-3-2-4-12-20(28)25-17-10-7-13-26(21(17)29)14-18-23-15-8-5-6-9-16(15)24-18/h3,5-11,13H,2,4,12,14H2,1H3,(H,22,27)(H,23,24)(H,25,28)/b11-3+.
What are the key properties of (E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide?
(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide has a molecular weight of 393.45 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide is sourced from PubChem (CID 170071714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).