methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

C19H37IN4O2 — CID 111292738

IUPACmethyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C19H36N4O2.HI/c1-16(17(24)25-3)14-21-18(20-2)22-15-19(10-6-4-7-11-19)23-12-8-5-9-13-23;/h16H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyJWIIWUONGMVBQD-UHFFFAOYSA-N
MW480.44 g/mol
LogP2.77
Rot. Bonds6

About methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111292738) has the molecular formula C19H37IN4O2 and a molecular weight of 480.44 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111292738
Molecular FormulaC19H37IN4O2
Molecular Weight480.44 g/mol
Exact Mass480.20
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C19H36N4O2.HI/c1-16(17(24)25-3)14-21-18(20-2)22-15-19(10-6-4-7-11-19)23-12-8-5-9-13-23;/h16H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyJWIIWUONGMVBQD-UHFFFAOYSA-N
XLogP2.77
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide
CID 60716987
methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate
CID 111321504
methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate
CID 111852592
methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111854831
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292506
1-[2-(diethylamino)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003197
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111711315
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111783952
methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111580877
methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 110958638
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111988676

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111292738) is methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCC(C)C(=O)OC)NCC1(N2CCCCC2)CCCCC1.I.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is JWIIWUONGMVBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2.HI/c1-16(17(24)25-3)14-21-18(20-2)22-15-19(10-6-4-7-11-19)23-12-8-5-9-13-23;/h16H,4-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111292738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).