2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H25Cl2IN4O — CID 111882398

IUPAC2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccc1Cl)NCCNC(=O)c1ccccc1Cl.I
InChIInChI=1S/C20H24Cl2N4O.HI/c1-2-23-20(25-12-11-15-7-3-5-9-17(15)21)26-14-13-24-19(27)16-8-4-6-10-18(16)22;/h3-10H,2,11-14H2,1H3,(H,24,27)(H2,23,25,26);1H
InChIKeySPPSRHBHQXNPQL-UHFFFAOYSA-N
MW535.26 g/mol
LogP4.14
Rot. Bonds8

About 2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111882398) has the molecular formula C20H25Cl2IN4O and a molecular weight of 535.26 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111882398
Molecular FormulaC20H25Cl2IN4O
Molecular Weight535.26 g/mol
Exact Mass534.05
IUPAC Name2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccc1Cl)NCCNC(=O)c1ccccc1Cl.I
InChIInChI=1S/C20H24Cl2N4O.HI/c1-2-23-20(25-12-11-15-7-3-5-9-17(15)21)26-14-13-24-19(27)16-8-4-6-10-18(16)22;/h3-10H,2,11-14H2,1H3,(H,24,27)(H2,23,25,26);1H
InChIKeySPPSRHBHQXNPQL-UHFFFAOYSA-N
XLogP4.14
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.26
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111882268
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111883050
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111882269
2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111265729
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111882722
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111227932
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111361242
2-chloro-N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]benzamide
CID 111123905
2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111277122
2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111652902
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 110997416
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111882229

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111882398) is 2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCc1ccccc1Cl)NCCNC(=O)c1ccccc1Cl.I.
What is the InChIKey of 2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is SPPSRHBHQXNPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O.HI/c1-2-23-20(25-12-11-15-7-3-5-9-17(15)21)26-14-13-24-19(27)16-8-4-6-10-18(16)22;/h3-10H,2,11-14H2,1H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 535.26 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111882398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).