1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

C21H34Cl2IN5O — CID 111306100

IUPAC1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C21H33Cl2N5O.HI/c1-3-25-21(27(2)15-16-6-7-18(22)19(23)14-16)26-10-4-5-11-28-12-8-17(9-13-28)20(24)29;/h6-7,14,17H,3-5,8-13,15H2,1-2H3,(H2,24,29)(H,25,26);1H
InChIKeyQZDWPPWNWDMKNN-UHFFFAOYSA-N
MW570.35 g/mol
LogP3.99
Rot. Bonds9

About 1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111306100) has the molecular formula C21H34Cl2IN5O and a molecular weight of 570.35 g/mol. Its IUPAC name is 1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111306100
Molecular FormulaC21H34Cl2IN5O
Molecular Weight570.35 g/mol
Exact Mass569.12
IUPAC Name1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C21H33Cl2N5O.HI/c1-3-25-21(27(2)15-16-6-7-18(22)19(23)14-16)26-10-4-5-11-28-12-8-17(9-13-28)20(24)29;/h6-7,14,17H,3-5,8-13,15H2,1-2H3,(H2,24,29)(H,25,26);1H
InChIKeyQZDWPPWNWDMKNN-UHFFFAOYSA-N
XLogP3.99
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.35
LogP ≤ 53.99
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

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111306340
N-[2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111306265
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111289734
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299066
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine
CID 111306399
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111306240
1-benzyl-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 110950702
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111306467
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111514980
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111306277

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111306100) is 1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N(C)Cc1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is QZDWPPWNWDMKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl2N5O.HI/c1-3-25-21(27(2)15-16-6-7-18(22)19(23)14-16)26-10-4-5-11-28-12-8-17(9-13-28)20(24)29;/h6-7,14,17H,3-5,8-13,15H2,1-2H3,(H2,24,29)(H,25,26);1H.
What are the key properties of 1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 570.35 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111306100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).