ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate

C22H26N4O3 — CID 118909549

IUPACethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(C(C)C)n2C)c1ccccn1
InChIInChI=1S/C22H26N4O3/c1-5-29-20(27)11-13-26(19-8-6-7-12-23-19)22(28)16-9-10-18-17(14-16)24-21(15(2)3)25(18)4/h6-10,12,14-15H,5,11,13H2,1-4H3
InChIKeyRNLJSWCSBBRXQH-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.69
Rot. Bonds7

About ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate

ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate (PubChem CID 118909549) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
PubChem CID118909549
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nameethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(C(C)C)n2C)c1ccccn1
InChIInChI=1S/C22H26N4O3/c1-5-29-20(27)11-13-26(19-8-6-7-12-23-19)22(28)16-9-10-18-17(14-16)24-21(15(2)3)25(18)4/h6-10,12,14-15H,5,11,13H2,1-4H3
InChIKeyRNLJSWCSBBRXQH-UHFFFAOYSA-N
XLogP3.69
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.69
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-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 73213622
ethyl 3-[[2-[(2-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 123420300
methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 86298230
ethyl 3-[[2-[[4-(N'-acetylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 58510222
ethyl 3-[[2-[1-[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 73213623
ethyl 3-[[2-[[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10347703
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
ethyl 3-[[2-[(4-methanimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 139572925
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate (CID 118909549) is ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(C(C)C)n2C)c1ccccn1.
What is the InChIKey of ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate?
The InChIKey is RNLJSWCSBBRXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-5-29-20(27)11-13-26(19-8-6-7-12-23-19)22(28)16-9-10-18-17(14-16)24-21(15(2)3)25(18)4/h6-10,12,14-15H,5,11,13H2,1-4H3.
What are the key properties of ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate?
ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate has a molecular weight of 394.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 118909549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).