benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

C21H22N4O3 — CID 154706940

IUPACbenzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CCCC1n1cnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C21H22N4O3/c26-20(13-22-21(27)28-14-16-7-2-1-3-8-16)24-12-6-11-19(24)25-15-23-17-9-4-5-10-18(17)25/h1-5,7-10,15,19H,6,11-14H2,(H,22,27)
InChIKeyPLSBVQHBZJVVFD-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.08
Rot. Bonds5

About benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 154706940) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID154706940
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namebenzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CCCC1n1cnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C21H22N4O3/c26-20(13-22-21(27)28-14-16-7-2-1-3-8-16)24-12-6-11-19(24)25-15-23-17-9-4-5-10-18(17)25/h1-5,7-10,15,19H,6,11-14H2,(H,22,27)
InChIKeyPLSBVQHBZJVVFD-UHFFFAOYSA-N
XLogP3.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 154706940) is benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is O=C(NCC(=O)N1CCCC1n1cnc2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is PLSBVQHBZJVVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-20(13-22-21(27)28-14-16-7-2-1-3-8-16)24-12-6-11-19(24)25-15-23-17-9-4-5-10-18(17)25/h1-5,7-10,15,19H,6,11-14H2,(H,22,27).
What are the key properties of benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 154706940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).