1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine

C20H27N5S — CID 111704871

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H27N5S/c1-3-21-20(23-13-15(2)16-10-12-26-14-16)22-11-6-9-19-24-17-7-4-5-8-18(17)25-19/h4-5,7-8,10,12,14-15H,3,6,9,11,13H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyDGVSDYSYOVJRPO-UHFFFAOYSA-N
MW369.54 g/mol
LogP3.92
Rot. Bonds8

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine

1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111704871) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111704871
Molecular FormulaC20H27N5S
Molecular Weight369.54 g/mol
Exact Mass369.20
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H27N5S/c1-3-21-20(23-13-15(2)16-10-12-26-14-16)22-11-6-9-19-24-17-7-4-5-8-18(17)25-19/h4-5,7-8,10,12,14-15H,3,6,9,11,13H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyDGVSDYSYOVJRPO-UHFFFAOYSA-N
XLogP3.92
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111342749
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703805
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704643
1-ethyl-3-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893676
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703538
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703601
methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine (CID 111704871) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)c1ccsc1)NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is DGVSDYSYOVJRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S/c1-3-21-20(23-13-15(2)16-10-12-26-14-16)22-11-6-9-19-24-17-7-4-5-8-18(17)25-19/h4-5,7-8,10,12,14-15H,3,6,9,11,13H2,1-2H3,(H,24,25)(H2,21,22,23).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 369.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111704871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).