1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C22H37IN6O — CID 111413995

IUPAC1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCN1CCCN(C)CC1.I
InChIInChI=1S/C22H36N6O.HI/c1-3-23-22(24-11-15-27-13-5-12-26(2)16-17-27)25-18-19-7-9-20(10-8-19)28-14-4-6-21(28)29;/h7-10H,3-6,11-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyKZMKKDNQOFYPMU-UHFFFAOYSA-N
MW528.48 g/mol
LogP2.12
Rot. Bonds7

About 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413995) has the molecular formula C22H37IN6O and a molecular weight of 528.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111413995
Molecular FormulaC22H37IN6O
Molecular Weight528.48 g/mol
Exact Mass528.21
IUPAC Name1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCN1CCCN(C)CC1.I
InChIInChI=1S/C22H36N6O.HI/c1-3-23-22(24-11-15-27-13-5-12-26(2)16-17-27)25-18-19-7-9-20(10-8-19)28-14-4-6-21(28)29;/h7-10H,3-6,11-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyKZMKKDNQOFYPMU-UHFFFAOYSA-N
XLogP2.12
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415848
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415849
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412887
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111573451
1-(2-benzylsulfinylethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111769122
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-ethyl-3-(5-methoxypentyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414255

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413995) is 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCN1CCCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KZMKKDNQOFYPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O.HI/c1-3-23-22(24-11-15-27-13-5-12-26(2)16-17-27)25-18-19-7-9-20(10-8-19)28-14-4-6-21(28)29;/h7-10H,3-6,11-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).