methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate

C18H27N3O2 — CID 110958927

IUPACmethyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)NC1CCCCC1
InChIInChI=1S/C18H27N3O2/c1-19-18(21-16-6-4-3-5-7-16)20-13-12-14-8-10-15(11-9-14)17(22)23-2/h8-11,16H,3-7,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyUKTGVNJVRWUCFQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.51
Rot. Bonds5

About methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate

methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate (PubChem CID 110958927) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate
PubChem CID110958927
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namemethyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)NC1CCCCC1
InChIInChI=1S/C18H27N3O2/c1-19-18(21-16-6-4-3-5-7-16)20-13-12-14-8-10-15(11-9-14)17(22)23-2/h8-11,16H,3-7,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyUKTGVNJVRWUCFQ-UHFFFAOYSA-N
XLogP2.51
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.51
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'}

Analyze methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate with MolForge

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Related Compounds

1-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110991193
methyl 4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109438903
1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111791010
1-cyclohexyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589368
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 110942174
methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109458264
N-cyclohexyl-2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111214677
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
1-cyclopropyl-3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-2-methylguanidine
CID 109394192
methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111841345
methyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111223560
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111771188

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate (CID 110958927) is methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate is C/N=C(\NCCc1ccc(C(=O)OC)cc1)NC1CCCCC1.
What is the InChIKey of methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate?
The InChIKey is UKTGVNJVRWUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-19-18(21-16-6-4-3-5-7-16)20-13-12-14-8-10-15(11-9-14)17(22)23-2/h8-11,16H,3-7,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate?
methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate has a molecular weight of 317.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate is sourced from PubChem (CID 110958927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).