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

C19H31Cl2N5 — CID 111198246

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCCN1CCCN(C)CC1
InChIInChI=1S/C19H31Cl2N5/c1-3-22-19(24-15-16-6-7-17(20)14-18(16)21)23-8-4-10-26-11-5-9-25(2)12-13-26/h6-7,14H,3-5,8-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyZIIIGQFWRJNTSS-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.08
Rot. Bonds7

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

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111198246) has the molecular formula C19H31Cl2N5 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111198246
Molecular FormulaC19H31Cl2N5
Molecular Weight400.40 g/mol
Exact Mass399.20
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCCN1CCCN(C)CC1
InChIInChI=1S/C19H31Cl2N5/c1-3-22-19(24-15-16-6-7-17(20)14-18(16)21)23-8-4-10-26-11-5-9-25(2)12-13-26/h6-7,14H,3-5,8-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyZIIIGQFWRJNTSS-UHFFFAOYSA-N
XLogP3.08
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.08
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'}

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Related Compounds

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972268
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111903305
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111197497
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dichlorophenyl)methyl]-3-ethylguanidine
CID 111198108
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360982
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111720515
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111233106
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375740
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111866328
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111130008
2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111828560
4-[[[ethylamino-[3-(4-methyl-1,4-diazepan-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875132

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111198246) is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCCN1CCCN(C)CC1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is ZIIIGQFWRJNTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Cl2N5/c1-3-22-19(24-15-16-6-7-17(20)14-18(16)21)23-8-4-10-26-11-5-9-25(2)12-13-26/h6-7,14H,3-5,8-13,15H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 400.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111198246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).