3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C26H37IN4O — CID 111668737

IUPAC3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C26H36N4O.HI/c1-4-27-25(28-18-15-21-11-10-12-22(19-21)24(31)30(2)3)29-20-26(16-8-9-17-26)23-13-6-5-7-14-23;/h5-7,10-14,19H,4,8-9,15-18,20H2,1-3H3,(H2,27,28,29);1H
InChIKeyMDYWOVYTBOZNII-UHFFFAOYSA-N
MW548.51 g/mol
LogP4.62
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111668737) has the molecular formula C26H37IN4O and a molecular weight of 548.51 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111668737
Molecular FormulaC26H37IN4O
Molecular Weight548.51 g/mol
Exact Mass548.20
IUPAC Name3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C26H36N4O.HI/c1-4-27-25(28-18-15-21-11-10-12-22(19-21)24(31)30(2)3)29-20-26(16-8-9-17-26)23-13-6-5-7-14-23;/h5-7,10-14,19H,4,8-9,15-18,20H2,1-3H3,(H2,27,28,29);1H
InChIKeyMDYWOVYTBOZNII-UHFFFAOYSA-N
XLogP4.62
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987569
3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634135
3-[2-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109469223
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667897
3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670699
3-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669098
3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668061
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
3-[2-[[N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668019
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
3-[2-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633963

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111668737) is 3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCCC1)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is MDYWOVYTBOZNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O.HI/c1-4-27-25(28-18-15-21-11-10-12-22(19-21)24(31)30(2)3)29-20-26(16-8-9-17-26)23-13-6-5-7-14-23;/h5-7,10-14,19H,4,8-9,15-18,20H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111668737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).