ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate

C18H19N5O3 — CID 21366074

IUPACethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1nc2ccc(-c3cncc(C(=O)OCC)c3)cc2[nH]1
InChIInChI=1S/C18H19N5O3/c1-3-20-18(25)23-17-21-14-6-5-11(8-15(14)22-17)12-7-13(10-19-9-12)16(24)26-4-2/h5-10H,3-4H2,1-2H3,(H3,20,21,22,23,25)
InChIKeyJBPPYSHNMUQHEH-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.94
Rot. Bonds5

About ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate (PubChem CID 21366074) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate
PubChem CID21366074
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Nameethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1nc2ccc(-c3cncc(C(=O)OCC)c3)cc2[nH]1
InChIInChI=1S/C18H19N5O3/c1-3-20-18(25)23-17-21-14-6-5-11(8-15(14)22-17)12-7-13(10-19-9-12)16(24)26-4-2/h5-10H,3-4H2,1-2H3,(H3,20,21,22,23,25)
InChIKeyJBPPYSHNMUQHEH-UHFFFAOYSA-N
XLogP2.94
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid
CID 21366066
1-[6-(2,6-dimethoxyphenyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 71655403
tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59771117
1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea
CID 21365954
ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
CID 67057296
1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
CID 21365939
ethyl 5-(4-cyano-3-hydroxyphenyl)pyridine-3-carboxylate
CID 69355460
CID 89324885
CID 89324885
ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
CID 21366076
1-(4-cyano-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
CID 21366055
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190
1-ethyl-3-(4-phenylmethoxy-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 21366049

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate (CID 21366074) is ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate is CCNC(=O)Nc1nc2ccc(-c3cncc(C(=O)OCC)c3)cc2[nH]1.
What is the InChIKey of ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate?
The InChIKey is JBPPYSHNMUQHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-3-20-18(25)23-17-21-14-6-5-11(8-15(14)22-17)12-7-13(10-19-9-12)16(24)26-4-2/h5-10H,3-4H2,1-2H3,(H3,20,21,22,23,25).
What are the key properties of ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 21366074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).