(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

C26H33N5O4 — CID 153403171

IUPAC(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCC(C)C(O)c1cccc2[nH]c(Cn3cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c3=O)nc12
InChIInChI=1S/C26H33N5O4/c1-17(2)25(34)18-10-8-11-19-24(18)29-21(27-19)16-31-15-9-12-20(26(31)35)28-22(32)13-6-5-7-14-23(33)30(3)4/h7-12,14-15,17,25,34H,5-6,13,16H2,1-4H3,(H,27,29)(H,28,32)/b14-7+
InChIKeyNYJHNVNQIOJBTL-VGOFMYFVSA-N
MW479.58 g/mol
LogP3.22
Rot. Bonds10

About (E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (PubChem CID 153403171) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
PubChem CID153403171
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCC(C)C(O)c1cccc2[nH]c(Cn3cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c3=O)nc12
InChIInChI=1S/C26H33N5O4/c1-17(2)25(34)18-10-8-11-19-24(18)29-21(27-19)16-31-15-9-12-20(26(31)35)28-22(32)13-6-5-7-14-23(33)30(3)4/h7-12,14-15,17,25,34H,5-6,13,16H2,1-4H3,(H,27,29)(H,28,32)/b14-7+
InChIKeyNYJHNVNQIOJBTL-VGOFMYFVSA-N
XLogP3.22
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(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,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
(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)-N'-[1-[[5-ethenyl-4-[(E)-4-hydroxy-5-methylhex-2-en-3-yl]-1H-imidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;formamide;methoxymethane
CID 153403095
(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide
CID 170071714
(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
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
[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
6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 156756246
(E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide
CID 170071382
[1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146349305
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate
CID 170077273

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (CID 153403171) is (E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for (E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is CC(C)C(O)c1cccc2[nH]c(Cn3cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c3=O)nc12.
What is the InChIKey of (E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The InChIKey is NYJHNVNQIOJBTL-VGOFMYFVSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-17(2)25(34)18-10-8-11-19-24(18)29-21(27-19)16-31-15-9-12-20(26(31)35)28-22(32)13-6-5-7-14-23(33)30(3)4/h7-12,14-15,17,25,34H,5-6,13,16H2,1-4H3,(H,27,29)(H,28,32)/b14-7+.
What are the key properties of (E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide has a molecular weight of 479.58 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 153403171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).