3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C26H37IN4O2 — CID 111668213

IUPAC3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(OC2CCCCC2)cc1.I
InChIInChI=1S/C26H36N4O2.HI/c1-27-26(28-17-16-20-8-7-9-22(18-20)25(31)30(2)3)29-19-21-12-14-24(15-13-21)32-23-10-5-4-6-11-23;/h7-9,12-15,18,23H,4-6,10-11,16-17,19H2,1-3H3,(H2,27,28,29);1H
InChIKeyOESWVOFCHZBBGW-UHFFFAOYSA-N
MW564.51 g/mol
LogP4.63
Rot. Bonds8

About 3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111668213) has the molecular formula C26H37IN4O2 and a molecular weight of 564.51 g/mol. Its IUPAC name is 3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111668213
Molecular FormulaC26H37IN4O2
Molecular Weight564.51 g/mol
Exact Mass564.20
IUPAC Name3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(OC2CCCCC2)cc1.I
InChIInChI=1S/C26H36N4O2.HI/c1-27-26(28-17-16-20-8-7-9-22(18-20)25(31)30(2)3)29-19-21-12-14-24(15-13-21)32-23-10-5-4-6-11-23;/h7-9,12-15,18,23H,4-6,10-11,16-17,19H2,1-3H3,(H2,27,28,29);1H
InChIKeyOESWVOFCHZBBGW-UHFFFAOYSA-N
XLogP4.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 54.63
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-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669581
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670571
3-[2-[[N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670755
3-[2-[[N-[[4-(4-fluorophenoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669872
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670310
3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668822
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111771188
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111669588

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111668213) is 3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(OC2CCCCC2)cc1.I.
What is the InChIKey of 3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is OESWVOFCHZBBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2.HI/c1-27-26(28-17-16-20-8-7-9-22(18-20)25(31)30(2)3)29-19-21-12-14-24(15-13-21)32-23-10-5-4-6-11-23;/h7-9,12-15,18,23H,4-6,10-11,16-17,19H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 564.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111668213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).