methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate

C22H35N3O4 — CID 111580877

IUPACmethyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESC/N=C(\NCC(C)C(=O)OC)NCC1(c2ccc(OC)c(OC)c2)CCCCC1
InChIInChI=1S/C22H35N3O4/c1-16(20(26)29-5)14-24-21(23-2)25-15-22(11-7-6-8-12-22)17-9-10-18(27-3)19(13-17)28-4/h9-10,13,16H,6-8,11-12,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyYLLZPISALLSSJI-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.88
Rot. Bonds8

About methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate

methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (PubChem CID 111580877) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
PubChem CID111580877
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Namemethyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESC/N=C(\NCC(C)C(=O)OC)NCC1(c2ccc(OC)c(OC)c2)CCCCC1
InChIInChI=1S/C22H35N3O4/c1-16(20(26)29-5)14-24-21(23-2)25-15-22(11-7-6-8-12-22)17-9-10-18(27-3)19(13-17)28-4/h9-10,13,16H,6-8,11-12,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyYLLZPISALLSSJI-UHFFFAOYSA-N
XLogP2.88
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate
CID 111852592
4-[[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111580807
methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111854831
N-[2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111580840
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
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045
2-amino-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]acetamide;hydrochloride
CID 119325911
3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine
CID 111580985
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111581003
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581032
2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111580850

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (CID 111580877) is methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is C/N=C(\NCC(C)C(=O)OC)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.
What is the InChIKey of methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The InChIKey is YLLZPISALLSSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-16(20(26)29-5)14-24-21(23-2)25-15-22(11-7-6-8-12-22)17-9-10-18(27-3)19(13-17)28-4/h9-10,13,16H,6-8,11-12,14-15H2,1-5H3,(H2,23,24,25).
What are the key properties of methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate has a molecular weight of 405.54 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111580877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).