1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea

C16H21N5O2 — CID 138995721

IUPAC1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea
SMILESCNC(=O)NCC(=O)N1CCCC1Cn1cnc2ccccc21
InChIInChI=1S/C16H21N5O2/c1-17-16(23)18-9-15(22)21-8-4-5-12(21)10-20-11-19-13-6-2-3-7-14(13)20/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H2,17,18,23)
InChIKeyXSFLBYOPAQBMJG-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.96
Rot. Bonds4

About 1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea

1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea (PubChem CID 138995721) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea
PubChem CID138995721
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea
SMILESCNC(=O)NCC(=O)N1CCCC1Cn1cnc2ccccc21
InChIInChI=1S/C16H21N5O2/c1-17-16(23)18-9-15(22)21-8-4-5-12(21)10-20-11-19-13-6-2-3-7-14(13)20/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H2,17,18,23)
InChIKeyXSFLBYOPAQBMJG-UHFFFAOYSA-N
XLogP0.96
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzimidazol-1-ylmethyl)-N-[(2-oxo-1H-pyridin-3-yl)methyl]pyrrolidine-1-carboxamide
CID 154842997
5-[3-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 71909231
[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone
CID 139007662
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2476351
3-(benzimidazol-1-ylmethyl)-N-ethylpiperidine-1-carboxamide
CID 126827644
(2R)-2-(benzimidazol-1-yl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95605637
2-[(2R)-1-acetylpiperidin-2-yl]-N-[3-(benzimidazol-1-yl)propyl]acetamide
CID 95158428
2-[(2S)-1-acetylpiperidin-2-yl]-N-[3-(benzimidazol-1-yl)propyl]acetamide
CID 95158429
2-(benzimidazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125014811
1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenylurea
CID 66260760
[5-(benzimidazol-1-ylmethyl)pyrazolidin-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 75100277
(2R)-2-(benzimidazol-1-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95602733

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea?
The IUPAC name of 1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea (CID 138995721) is 1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea?
The canonical SMILES for 1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea is CNC(=O)NCC(=O)N1CCCC1Cn1cnc2ccccc21.
What is the InChIKey of 1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea?
The InChIKey is XSFLBYOPAQBMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-17-16(23)18-9-15(22)21-8-4-5-12(21)10-20-11-19-13-6-2-3-7-14(13)20/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H2,17,18,23).
What are the key properties of 1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea?
1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea has a molecular weight of 315.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(benzimidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea is sourced from PubChem (CID 138995721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).