N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride

C19H30ClN5O2 — CID 91798929

IUPACN,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride
SMILESCCN(CC)CCn1c(CCN2CCCC2)nc2cc([N+](=O)[O-])ccc21.Cl
InChIInChI=1S/C19H29N5O2.ClH/c1-3-21(4-2)13-14-23-18-8-7-16(24(25)26)15-17(18)20-19(23)9-12-22-10-5-6-11-22;/h7-8,15H,3-6,9-14H2,1-2H3;1H
InChIKeyMPEXANHRRDWHLD-UHFFFAOYSA-N
MW395.94 g/mol
LogP3.35
Rot. Bonds9

About N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride

N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride (PubChem CID 91798929) has the molecular formula C19H30ClN5O2 and a molecular weight of 395.94 g/mol. Its IUPAC name is N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride
PubChem CID91798929
Molecular FormulaC19H30ClN5O2
Molecular Weight395.94 g/mol
Exact Mass395.21
IUPAC NameN,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride
SMILESCCN(CC)CCn1c(CCN2CCCC2)nc2cc([N+](=O)[O-])ccc21.Cl
InChIInChI=1S/C19H29N5O2.ClH/c1-3-21(4-2)13-14-23-18-8-7-16(24(25)26)15-17(18)20-19(23)9-12-22-10-5-6-11-22;/h7-8,15H,3-6,9-14H2,1-2H3;1H
InChIKeyMPEXANHRRDWHLD-UHFFFAOYSA-N
XLogP3.35
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride?
The IUPAC name of N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride (CID 91798929) is N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride.
What is the SMILES notation for N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride?
The canonical SMILES for N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride is CCN(CC)CCn1c(CCN2CCCC2)nc2cc([N+](=O)[O-])ccc21.Cl.
What is the InChIKey of N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride?
The InChIKey is MPEXANHRRDWHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.ClH/c1-3-21(4-2)13-14-23-18-8-7-16(24(25)26)15-17(18)20-19(23)9-12-22-10-5-6-11-22;/h7-8,15H,3-6,9-14H2,1-2H3;1H.
What are the key properties of N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride?
N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride has a molecular weight of 395.94 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride is sourced from PubChem (CID 91798929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).