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

C22H37IN6O — CID 111413047

IUPAC2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C22H36N6O.HI/c1-23-22(24-11-4-13-27-14-5-12-26(2)16-17-27)25-18-19-7-9-20(10-8-19)28-15-3-6-21(28)29;/h7-10H,3-6,11-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyAAHAFRIJWOOJHQ-UHFFFAOYSA-N
MW528.48 g/mol
LogP2.12
Rot. Bonds7

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

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413047) has the molecular formula C22H37IN6O and a molecular weight of 528.48 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111413047
Molecular FormulaC22H37IN6O
Molecular Weight528.48 g/mol
Exact Mass528.21
IUPAC Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C22H36N6O.HI/c1-23-22(24-11-4-13-27-14-5-12-26(2)16-17-27)25-18-19-7-9-20(10-8-19)28-15-3-6-21(28)29;/h7-10H,3-6,11-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyAAHAFRIJWOOJHQ-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': '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

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111386763
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111414178
1-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111132274
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243473
methyl 5-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111414019
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111413408
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111279563
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412963
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414021
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111832364
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412690

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413047) is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCN(C)CC1)NCc1ccc(N2CCCC2=O)cc1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AAHAFRIJWOOJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O.HI/c1-23-22(24-11-4-13-27-14-5-12-26(2)16-17-27)25-18-19-7-9-20(10-8-19)28-15-3-6-21(28)29;/h7-10H,3-6,11-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[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 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).