butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate

C22H32N4O2 — CID 50994378

IUPACbutyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate
SMILESCCCCOC(=O)Nc1cc2[nH]c(C3CCCCC3)nc2cc1N1CCCC1
InChIInChI=1S/C22H32N4O2/c1-2-3-13-28-22(27)25-19-14-17-18(15-20(19)26-11-7-8-12-26)24-21(23-17)16-9-5-4-6-10-16/h14-16H,2-13H2,1H3,(H,23,24)(H,25,27)
InChIKeyMMGPENLTZQKVBO-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.56
Rot. Bonds6

About butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate

butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate (PubChem CID 50994378) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate
PubChem CID50994378
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Namebutyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate
SMILESCCCCOC(=O)Nc1cc2[nH]c(C3CCCCC3)nc2cc1N1CCCC1
InChIInChI=1S/C22H32N4O2/c1-2-3-13-28-22(27)25-19-14-17-18(15-20(19)26-11-7-8-12-26)24-21(23-17)16-9-5-4-6-10-16/h14-16H,2-13H2,1H3,(H,23,24)(H,25,27)
InChIKeyMMGPENLTZQKVBO-UHFFFAOYSA-N
XLogP5.56
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate?
The IUPAC name of butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate (CID 50994378) is butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate.
What is the SMILES notation for butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate?
The canonical SMILES for butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate is CCCCOC(=O)Nc1cc2[nH]c(C3CCCCC3)nc2cc1N1CCCC1.
What is the InChIKey of butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate?
The InChIKey is MMGPENLTZQKVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-2-3-13-28-22(27)25-19-14-17-18(15-20(19)26-11-7-8-12-26)24-21(23-17)16-9-5-4-6-10-16/h14-16H,2-13H2,1H3,(H,23,24)(H,25,27).
What are the key properties of butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate?
butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate has a molecular weight of 384.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate is sourced from PubChem (CID 50994378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).