methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide

C18H30IN3O3 — CID 111218132

IUPACmethyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCCCC(=O)OC.I
InChIInChI=1S/C18H29N3O3.HI/c1-4-19-18(20-13-9-5-6-12-17(22)24-3)21-14-15-10-7-8-11-16(15)23-2;/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyUSLZNYAFECLVDR-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.10
Rot. Bonds10

About methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111218132) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111218132
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Namemethyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCCCC(=O)OC.I
InChIInChI=1S/C18H29N3O3.HI/c1-4-19-18(20-13-9-5-6-12-17(22)24-3)21-14-15-10-7-8-11-16(15)23-2;/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyUSLZNYAFECLVDR-UHFFFAOYSA-N
XLogP3.10
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
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

ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111556753
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
methyl 5-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111564580
methyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851222
methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111201051
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111216334
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111828903
methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 110969981
methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111937582
methyl 6-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111956610
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215923

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide (CID 111218132) is methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCCCCCC(=O)OC.I.
What is the InChIKey of methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is USLZNYAFECLVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-4-19-18(20-13-9-5-6-12-17(22)24-3)21-14-15-10-7-8-11-16(15)23-2;/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111218132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).