methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate

C19H20N4O3 — CID 86298230

IUPACmethyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(C)n2C)c1ccccn1
InChIInChI=1S/C19H20N4O3/c1-13-21-15-12-14(7-8-16(15)22(13)2)19(25)23(11-9-18(24)26-3)17-6-4-5-10-20-17/h4-8,10,12H,9,11H2,1-3H3
InChIKeyHCIANZUWEQXNJK-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.49
Rot. Bonds5

About methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate

methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate (PubChem CID 86298230) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
PubChem CID86298230
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namemethyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(C)n2C)c1ccccn1
InChIInChI=1S/C19H20N4O3/c1-13-21-15-12-14(7-8-16(15)22(13)2)19(25)23(11-9-18(24)26-3)17-6-4-5-10-20-17/h4-8,10,12H,9,11H2,1-3H3
InChIKeyHCIANZUWEQXNJK-UHFFFAOYSA-N
XLogP2.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909548
ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909549
3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]-2-methylpropanoic acid
CID 129259706
ethyl 3-[[2-[(4-methanimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 139572925
[(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate
CID 53361036
ethyl 3-[[2-[[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10347703
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 15870236
ethyl 3-[[2-[(2-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 123420300
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 24999987
ethyl 3-[[2-[(4-methanehydrazonoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 77174694
methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 126961444

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate?
The IUPAC name of methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate (CID 86298230) is methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate.
What is the SMILES notation for methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate?
The canonical SMILES for methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate is COC(=O)CCN(C(=O)c1ccc2c(c1)nc(C)n2C)c1ccccn1.
What is the InChIKey of methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate?
The InChIKey is HCIANZUWEQXNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-13-21-15-12-14(7-8-16(15)22(13)2)19(25)23(11-9-18(24)26-3)17-6-4-5-10-20-17/h4-8,10,12H,9,11H2,1-3H3.
What are the key properties of methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate?
methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate has a molecular weight of 352.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 86298230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).