ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate

C19H19N3O4 — CID 21008849

IUPACethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C19H19N3O4/c1-2-25-19(24)13-7-9-14(10-8-13)26-12-18(23)20-11-17-21-15-5-3-4-6-16(15)22-17/h3-10H,2,11-12H2,1H3,(H,20,23)(H,21,22)
InChIKeyNCCJJWUJSAHIBN-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.43
Rot. Bonds7

About ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate

ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate (PubChem CID 21008849) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
PubChem CID21008849
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Nameethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C19H19N3O4/c1-2-25-19(24)13-7-9-14(10-8-13)26-12-18(23)20-11-17-21-15-5-3-4-6-16(15)22-17/h3-10H,2,11-12H2,1H3,(H,20,23)(H,21,22)
InChIKeyNCCJJWUJSAHIBN-UHFFFAOYSA-N
XLogP2.43
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
CID 21008850
N-(1H-benzimidazol-2-ylmethyl)-2-(4-propoxyphenoxy)acetamide
CID 78769748
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 19167078
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-formylphenoxy)acetamide
CID 21008977
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[4-(dihydroxyamino)phenoxy]acetamide
CID 59264890
N-(1H-benzimidazol-2-ylmethyl)-2-(2,3-dichlorophenoxy)acetamide
CID 59018424
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-butoxybenzamide
CID 4917285
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
CID 63118906
(2R)-2-(N-[4-amino-5-[4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849687

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate (CID 21008849) is ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate?
The InChIKey is NCCJJWUJSAHIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-25-19(24)13-7-9-14(10-8-13)26-12-18(23)20-11-17-21-15-5-3-4-6-16(15)22-17/h3-10H,2,11-12H2,1H3,(H,20,23)(H,21,22).
What are the key properties of ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate?
ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate has a molecular weight of 353.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 21008849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).