2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

C24H35IN4O4 — CID 111580850

IUPAC2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.I
InChIInChI=1S/C24H34N4O4.HI/c1-25-23(27-16-22(29)26-15-19-8-7-13-32-19)28-17-24(11-5-4-6-12-24)18-9-10-20(30-2)21(14-18)31-3;/h7-10,13-14H,4-6,11-12,15-17H2,1-3H3,(H,26,29)(H2,25,27,28);1H
InChIKeySWHHUPZCUJNLPE-UHFFFAOYSA-N
MW570.47 g/mol
LogP3.60
Rot. Bonds9

About 2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (PubChem CID 111580850) has the molecular formula C24H35IN4O4 and a molecular weight of 570.47 g/mol. Its IUPAC name is 2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
PubChem CID111580850
Molecular FormulaC24H35IN4O4
Molecular Weight570.47 g/mol
Exact Mass570.17
IUPAC Name2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.I
InChIInChI=1S/C24H34N4O4.HI/c1-25-23(27-16-22(29)26-15-19-8-7-13-32-19)28-17-24(11-5-4-6-12-24)18-9-10-20(30-2)21(14-18)31-3;/h7-10,13-14H,4-6,11-12,15-17H2,1-3H3,(H,26,29)(H2,25,27,28);1H
InChIKeySWHHUPZCUJNLPE-UHFFFAOYSA-N
XLogP3.60
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.47
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111201806
4-[[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111580807
N-[2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111580840
methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111580877
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581032
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111581016
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111580972
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111580939
3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine
CID 111580985
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111444506
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111574163
2-amino-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]acetamide;hydrochloride
CID 119325911

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (CID 111580850) is 2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccco1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.I.
What is the InChIKey of 2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The InChIKey is SWHHUPZCUJNLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4.HI/c1-25-23(27-16-22(29)26-15-19-8-7-13-32-19)28-17-24(11-5-4-6-12-24)18-9-10-20(30-2)21(14-18)31-3;/h7-10,13-14H,4-6,11-12,15-17H2,1-3H3,(H,26,29)(H2,25,27,28);1H.
What are the key properties of 2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide has a molecular weight of 570.47 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is sourced from PubChem (CID 111580850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).