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

C19H32Cl2IN5 — CID 111720515

IUPAC1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccc(Cl)cc1Cl)NCCN1CCCN(C)CC1.I
InChIInChI=1S/C19H31Cl2N5.HI/c1-22-19(24-9-12-26-11-4-10-25(2)13-14-26)23-8-3-5-16-6-7-17(20)15-18(16)21;/h6-7,15H,3-5,8-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyYHEUAFGTBIPDMN-UHFFFAOYSA-N
MW528.31 g/mol
LogP3.35
Rot. Bonds7

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

1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111720515) has the molecular formula C19H32Cl2IN5 and a molecular weight of 528.31 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111720515
Molecular FormulaC19H32Cl2IN5
Molecular Weight528.31 g/mol
Exact Mass527.11
IUPAC Name1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccc(Cl)cc1Cl)NCCN1CCCN(C)CC1.I
InChIInChI=1S/C19H31Cl2N5.HI/c1-22-19(24-9-12-26-11-4-10-25(2)13-14-26)23-8-3-5-16-6-7-17(20)15-18(16)21;/h6-7,15H,3-5,8-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyYHEUAFGTBIPDMN-UHFFFAOYSA-N
XLogP3.35
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.31
LogP ≤ 53.35
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-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111197497
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111358620
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111198246
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111197632
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111310143
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111132274
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111361922
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111136045
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111882832
methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111720533
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111720444
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111380867

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (CID 111720515) is 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCc1ccc(Cl)cc1Cl)NCCN1CCCN(C)CC1.I.
What is the InChIKey of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is YHEUAFGTBIPDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Cl2N5.HI/c1-22-19(24-9-12-26-11-4-10-25(2)13-14-26)23-8-3-5-16-6-7-17(20)15-18(16)21;/h6-7,15H,3-5,8-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 528.31 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111720515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).