N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine

C25H35N5O — CID 68720120

IUPACN-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine
SMILESCCN(CCCOc1ccc2ncn(CCCN3CCCC3)c2c1)Cc1ccccn1
InChIInChI=1S/C25H35N5O/c1-2-28(20-22-9-3-4-12-26-22)16-8-18-31-23-10-11-24-25(19-23)30(21-27-24)17-7-15-29-13-5-6-14-29/h3-4,9-12,19,21H,2,5-8,13-18,20H2,1H3
InChIKeyJQVHKAHCFKIXMB-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.21
Rot. Bonds12

About N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine

N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine (PubChem CID 68720120) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine
PubChem CID68720120
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC NameN-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine
SMILESCCN(CCCOc1ccc2ncn(CCCN3CCCC3)c2c1)Cc1ccccn1
InChIInChI=1S/C25H35N5O/c1-2-28(20-22-9-3-4-12-26-22)16-8-18-31-23-10-11-24-25(19-23)30(21-27-24)17-7-15-29-13-5-6-14-29/h3-4,9-12,19,21H,2,5-8,13-18,20H2,1H3
InChIKeyJQVHKAHCFKIXMB-UHFFFAOYSA-N
XLogP4.21
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-1-(piperidin-1-ylmethyl)benzimidazole
CID 95909409
1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine
CID 59127204
ethane;6-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 145062266
6-[ethyl(pyridin-2-ylmethyl)amino]hexan-3-one
CID 106801535
N-ethyl-N-[[4-(5-pyrrolidin-1-ylpentoxy)phenyl]methyl]ethanamine
CID 46890597
2-(2-pyrrolidin-1-ylethoxymethyl)pyridine
CID 163407284
3-[pyridin-2-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329917
1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole
CID 57036607
2-[2-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 174733983
3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 91179241
4-(2-pyridin-2-ylpyrazolo[1,5-a]pyridin-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinoline
CID 10389030
N-ethyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 46890555

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine?
The IUPAC name of N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine (CID 68720120) is N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine.
What is the SMILES notation for N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine?
The canonical SMILES for N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine is CCN(CCCOc1ccc2ncn(CCCN3CCCC3)c2c1)Cc1ccccn1.
What is the InChIKey of N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine?
The InChIKey is JQVHKAHCFKIXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-2-28(20-22-9-3-4-12-26-22)16-8-18-31-23-10-11-24-25(19-23)30(21-27-24)17-7-15-29-13-5-6-14-29/h3-4,9-12,19,21H,2,5-8,13-18,20H2,1H3.
What are the key properties of N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine?
N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine has a molecular weight of 421.59 g/mol, XLogP of 4.21, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(pyridin-2-ylmethyl)-3-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]oxypropan-1-amine is sourced from PubChem (CID 68720120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).