2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

C15H33IN4O2 — CID 111970761

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCC1CN(C)CCO1.I
InChIInChI=1S/C15H32N4O2.HI/c1-13(2)5-8-20-9-6-17-15(16-3)18-11-14-12-19(4)7-10-21-14;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyBEASKSHKLKVMNG-UHFFFAOYSA-N
MW428.36 g/mol
LogP1.16
Rot. Bonds8

About 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111970761) has the molecular formula C15H33IN4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111970761
Molecular FormulaC15H33IN4O2
Molecular Weight428.36 g/mol
Exact Mass428.16
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCC1CN(C)CCO1.I
InChIInChI=1S/C15H32N4O2.HI/c1-13(2)5-8-20-9-6-17-15(16-3)18-11-14-12-19(4)7-10-21-14;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyBEASKSHKLKVMNG-UHFFFAOYSA-N
XLogP1.16
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 51.16
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

1-(3-methoxypropyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 110974815
1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111868128
tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884988
1-(2-ethylbutyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111891427
1-(3-butoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111239822
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417555
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134903
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372583
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111181186
2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (CID 111970761) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCC1CN(C)CCO1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is BEASKSHKLKVMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2.HI/c1-13(2)5-8-20-9-6-17-15(16-3)18-11-14-12-19(4)7-10-21-14;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111970761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).