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

C20H33IN4O3 — CID 111200375

IUPACN-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C1CCCCC1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H32N4O3.HI/c1-21-20(23-12-11-22-19(25)16-7-5-4-6-8-16)24-14-15-9-10-17(26-2)18(13-15)27-3;/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyJYJHWKQNVBDXPQ-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.68
Rot. Bonds8

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

N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111200375) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
PubChem CID111200375
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC NameN-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C1CCCCC1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H32N4O3.HI/c1-21-20(23-12-11-22-19(25)16-7-5-4-6-8-16)24-14-15-9-10-17(26-2)18(13-15)27-3;/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyJYJHWKQNVBDXPQ-UHFFFAOYSA-N
XLogP2.68
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111589515
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202245
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782314
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111250023
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111200340
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538969
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201013
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111200781
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201457

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (CID 111200375) is N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is C/N=C(\NCCNC(=O)C1CCCCC1)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is JYJHWKQNVBDXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-21-20(23-12-11-22-19(25)16-7-5-4-6-8-16)24-14-15-9-10-17(26-2)18(13-15)27-3;/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111200375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).