ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate

C13H16N4O3 — CID 43042112

IUPACethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
SMILESCCOC(=O)NNC(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H16N4O3/c1-2-20-13(19)17-16-12(18)8-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,18)(H,17,19)
InChIKeyOTSBNYHJWFAOIM-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.27
Rot. Bonds4

About ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate

ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate (PubChem CID 43042112) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
PubChem CID43042112
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
SMILESCCOC(=O)NNC(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H16N4O3/c1-2-20-13(19)17-16-12(18)8-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,18)(H,17,19)
InChIKeyOTSBNYHJWFAOIM-UHFFFAOYSA-N
XLogP1.27
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
ethyl N-[2-(1H-benzimidazol-2-yl)ethylsulfamoyl]carbamate
CID 114464444
ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate
CID 34202274
N'-[3-(1H-benzimidazol-2-yl)propanoyl]-4-chlorobenzohydrazide
CID 27449168
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
3-(1H-benzimidazol-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]propanehydrazide
CID 102604001
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate
CID 95065188
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-ethoxyacetamide
CID 43229187
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83031876
N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27450251
ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
CID 19889647

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate?
The IUPAC name of ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate (CID 43042112) is ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate.
What is the SMILES notation for ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate?
The canonical SMILES for ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate is CCOC(=O)NNC(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate?
The InChIKey is OTSBNYHJWFAOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-20-13(19)17-16-12(18)8-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,18)(H,17,19).
What are the key properties of ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate?
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate has a molecular weight of 276.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate is sourced from PubChem (CID 43042112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).