1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C23H42IN5 — CID 111326545

IUPAC1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCCN(CC)CC.I
InChIInChI=1S/C23H41N5.HI/c1-4-24-23(25-16-10-11-17-27(5-2)6-3)26-20-22(28-18-12-13-19-28)21-14-8-7-9-15-21;/h7-9,14-15,22H,4-6,10-13,16-20H2,1-3H3,(H2,24,25,26);1H
InChIKeyDSDPPMGHKTZRHA-UHFFFAOYSA-N
MW515.53 g/mol
LogP4.12
Rot. Bonds12

About 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111326545) has the molecular formula C23H42IN5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111326545
Molecular FormulaC23H42IN5
Molecular Weight515.53 g/mol
Exact Mass515.25
IUPAC Name1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCCN(CC)CC.I
InChIInChI=1S/C23H41N5.HI/c1-4-24-23(25-16-10-11-17-27(5-2)6-3)26-20-22(28-18-12-13-19-28)21-14-8-7-9-15-21;/h7-9,14-15,22H,4-6,10-13,16-20H2,1-3H3,(H2,24,25,26);1H
InChIKeyDSDPPMGHKTZRHA-UHFFFAOYSA-N
XLogP4.12
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-(4-ethoxybutyl)-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325893
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325901
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326074
1-[3-(diethylamino)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111007947
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111278610
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326006
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326583
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325999
N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111326122
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326888

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111326545) is 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCCN(CC)CC.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is DSDPPMGHKTZRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5.HI/c1-4-24-23(25-16-10-11-17-27(5-2)6-3)26-20-22(28-18-12-13-19-28)21-14-8-7-9-15-21;/h7-9,14-15,22H,4-6,10-13,16-20H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 515.53 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111326545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).