ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate

C29H29N5O3 — CID 18412672

IUPACethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CN(C)c1ccc(C#N)cc1)n2C)c1ccccc1
InChIInChI=1S/C29H29N5O3/c1-4-37-28(35)16-17-34(24-8-6-5-7-9-24)29(36)22-12-15-26-25(18-22)31-27(33(26)3)20-32(2)23-13-10-21(19-30)11-14-23/h5-15,18H,4,16-17,20H2,1-3H3
InChIKeyNKZGQMQIPUHVCR-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.68
Rot. Bonds9

About ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate

ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate (PubChem CID 18412672) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
PubChem CID18412672
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Nameethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CN(C)c1ccc(C#N)cc1)n2C)c1ccccc1
InChIInChI=1S/C29H29N5O3/c1-4-37-28(35)16-17-34(24-8-6-5-7-9-24)29(36)22-12-15-26-25(18-22)31-27(33(26)3)20-32(2)23-13-10-21(19-30)11-14-23/h5-15,18H,4,16-17,20H2,1-3H3
InChIKeyNKZGQMQIPUHVCR-UHFFFAOYSA-N
XLogP4.68
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(N-[2-[(4-cyanophenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412642
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412288
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 24999987
ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate
CID 141331251
ethyl 3-[[2-[(2-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 123420300
ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate
CID 23302243
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 118041670
ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 142858785
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
The IUPAC name of ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate (CID 18412672) is ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate.
What is the SMILES notation for ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
The canonical SMILES for ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CN(C)c1ccc(C#N)cc1)n2C)c1ccccc1.
What is the InChIKey of ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
The InChIKey is NKZGQMQIPUHVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-4-37-28(35)16-17-34(24-8-6-5-7-9-24)29(36)22-12-15-26-25(18-22)31-27(33(26)3)20-32(2)23-13-10-21(19-30)11-14-23/h5-15,18H,4,16-17,20H2,1-3H3.
What are the key properties of ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate has a molecular weight of 495.58 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate is sourced from PubChem (CID 18412672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).