3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C22H38IN5O — CID 111670699

IUPAC3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCN1CCCCCC1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-23-22(25-14-17-27-15-7-5-6-8-16-27)24-13-12-19-10-9-11-20(18-19)21(28)26(2)3;/h9-11,18H,4-8,12-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyKFTFCRBRFGVDAS-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.98
Rot. Bonds8

About 3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111670699) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111670699
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCN1CCCCCC1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-23-22(25-14-17-27-15-7-5-6-8-16-27)24-13-12-19-10-9-11-20(18-19)21(28)26(2)3;/h9-11,18H,4-8,12-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyKFTFCRBRFGVDAS-UHFFFAOYSA-N
XLogP2.98
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668302
3-[2-[[N-ethyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669269
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669505
3-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668444
3-[2-[[N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669644
3-[2-[[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670771
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
3-[2-[[N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668019
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670343
3-[2-[[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668021
3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669535

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111670699) is 3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CCN1CCCCCC1)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of 3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is KFTFCRBRFGVDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-4-23-22(25-14-17-27-15-7-5-6-8-16-27)24-13-12-19-10-9-11-20(18-19)21(28)26(2)3;/h9-11,18H,4-8,12-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111670699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).