6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine

C19H29ClN4 — CID 157247901

IUPAC6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine
SMILESCNc1nc2cc(CCCCN3CCCC3)c(Cl)cc2n1C(C)C
InChIInChI=1S/C19H29ClN4/c1-14(2)24-18-13-16(20)15(12-17(18)22-19(24)21-3)8-4-5-9-23-10-6-7-11-23/h12-14H,4-11H2,1-3H3,(H,21,22)
InChIKeyAVZRBBHIBFNFMZ-UHFFFAOYSA-N
MW348.92 g/mol
LogP4.73
Rot. Bonds7

About 6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine

6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine (PubChem CID 157247901) has the molecular formula C19H29ClN4 and a molecular weight of 348.92 g/mol. Its IUPAC name is 6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine
PubChem CID157247901
Molecular FormulaC19H29ClN4
Molecular Weight348.92 g/mol
Exact Mass348.21
IUPAC Name6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine
SMILESCNc1nc2cc(CCCCN3CCCC3)c(Cl)cc2n1C(C)C
InChIInChI=1S/C19H29ClN4/c1-14(2)24-18-13-16(20)15(12-17(18)22-19(24)21-3)8-4-5-9-23-10-6-7-11-23/h12-14H,4-11H2,1-3H3,(H,21,22)
InChIKeyAVZRBBHIBFNFMZ-UHFFFAOYSA-N
XLogP4.73
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine?
The IUPAC name of 6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine (CID 157247901) is 6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine.
What is the SMILES notation for 6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine?
The canonical SMILES for 6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine is CNc1nc2cc(CCCCN3CCCC3)c(Cl)cc2n1C(C)C.
What is the InChIKey of 6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine?
The InChIKey is AVZRBBHIBFNFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4/c1-14(2)24-18-13-16(20)15(12-17(18)22-19(24)21-3)8-4-5-9-23-10-6-7-11-23/h12-14H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine?
6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine has a molecular weight of 348.92 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-1-propan-2-yl-5-(4-pyrrolidin-1-ylbutyl)benzimidazol-2-amine is sourced from PubChem (CID 157247901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).