2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine

C23H21ClN4O — CID 118859030

IUPAC2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(N3CCCC3c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1
InChIInChI=1S/C23H21ClN4O/c24-16-5-10-19(11-6-16)29-18-8-3-15(4-9-18)22-2-1-13-28(22)23-26-20-12-7-17(25)14-21(20)27-23/h3-12,14,22H,1-2,13,25H2,(H,26,27)
InChIKeyMXXHPUAFKVSFTG-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.93
Rot. Bonds4

About 2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine

2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine (PubChem CID 118859030) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine
PubChem CID118859030
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(N3CCCC3c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1
InChIInChI=1S/C23H21ClN4O/c24-16-5-10-19(11-6-16)29-18-8-3-15(4-9-18)22-2-1-13-28(22)23-26-20-12-7-17(25)14-21(20)27-23/h3-12,14,22H,1-2,13,25H2,(H,26,27)
InChIKeyMXXHPUAFKVSFTG-UHFFFAOYSA-N
XLogP5.93
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine (CID 118859030) is 2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine is Nc1ccc2nc(N3CCCC3c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine?
The InChIKey is MXXHPUAFKVSFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-16-5-10-19(11-6-16)29-18-8-3-15(4-9-18)22-2-1-13-28(22)23-26-20-12-7-17(25)14-21(20)27-23/h3-12,14,22H,1-2,13,25H2,(H,26,27).
What are the key properties of 2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine?
2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine has a molecular weight of 404.90 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenoxy)phenyl]pyrrolidin-1-yl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 118859030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).