1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C24H32N6O — CID 111346805

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C24H32N6O/c1-25-24(26-13-12-23-28-20-10-3-4-11-21(20)29-23)27-17-22(30-14-5-6-15-30)18-8-7-9-19(16-18)31-2/h3-4,7-11,16,22H,5-6,12-15,17H2,1-2H3,(H,28,29)(H2,25,26,27)
InChIKeyPGNXZPSXULGYKX-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.12
Rot. Bonds8

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 111346805) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID111346805
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C24H32N6O/c1-25-24(26-13-12-23-28-20-10-3-4-11-21(20)29-23)27-17-22(30-14-5-6-15-30)18-8-7-9-19(16-18)31-2/h3-4,7-11,16,22H,5-6,12-15,17H2,1-2H3,(H,28,29)(H2,25,26,27)
InChIKeyPGNXZPSXULGYKX-UHFFFAOYSA-N
XLogP3.12
TPSA77.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110996667
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111347242
1-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678961
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111346564
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111347348
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111347279
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284555
1-[2-(benzenesulfonyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346588
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
1-(2-butoxyethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346756

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 111346805) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCCc1nc2ccccc2[nH]1)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is PGNXZPSXULGYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-25-24(26-13-12-23-28-20-10-3-4-11-21(20)29-23)27-17-22(30-14-5-6-15-30)18-8-7-9-19(16-18)31-2/h3-4,7-11,16,22H,5-6,12-15,17H2,1-2H3,(H,28,29)(H2,25,26,27).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 420.56 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111346805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).