1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide

C22H38IN5 — CID 111791181

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(N2CC=CC2)cc1.I
InChIInChI=1S/C22H37N5.HI/c1-5-26(6-2)15-9-10-19(3)25-22(23-4)24-18-20-11-13-21(14-12-20)27-16-7-8-17-27;/h7-8,11-14,19H,5-6,9-10,15-18H2,1-4H3,(H2,23,24,25);1H
InChIKeySYHHRRAWTVAMRR-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.86
Rot. Bonds10

About 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111791181) has the molecular formula C22H38IN5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111791181
Molecular FormulaC22H38IN5
Molecular Weight499.49 g/mol
Exact Mass499.22
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(N2CC=CC2)cc1.I
InChIInChI=1S/C22H37N5.HI/c1-5-26(6-2)15-9-10-19(3)25-22(23-4)24-18-20-11-13-21(14-12-20)27-16-7-8-17-27;/h7-8,11-14,19H,5-6,9-10,15-18H2,1-4H3,(H2,23,24,25);1H
InChIKeySYHHRRAWTVAMRR-UHFFFAOYSA-N
XLogP3.86
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110998568
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111793301
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
1-[5-(diethylamino)pentan-2-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110999062
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110997953
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110998462
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 110998386
1-[(3-chloro-4-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111000154
methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 110999317

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111791181) is 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(N2CC=CC2)cc1.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SYHHRRAWTVAMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5.HI/c1-5-26(6-2)15-9-10-19(3)25-22(23-4)24-18-20-11-13-21(14-12-20)27-16-7-8-17-27;/h7-8,11-14,19H,5-6,9-10,15-18H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 499.49 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111791181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).