1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C20H35IN4O2 — CID 111272980

IUPAC1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C20H34N4O2.HI/c1-16(2)19(24-10-12-26-13-11-24)14-22-20(21-3)23(4)15-17-6-8-18(25-5)9-7-17;/h6-9,16,19H,10-15H2,1-5H3,(H,21,22);1H
InChIKeyVVOFFHCSOJIWCW-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.68
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111272980) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111272980
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C20H34N4O2.HI/c1-16(2)19(24-10-12-26-13-11-24)14-22-20(21-3)23(4)15-17-6-8-18(25-5)9-7-17;/h6-9,16,19H,10-15H2,1-5H3,(H,21,22);1H
InChIKeyVVOFFHCSOJIWCW-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
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

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109456025
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111272227
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931113
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111288276
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111679775
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111272740
3-[2-(2-methoxyphenoxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111503212
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111272718
4-methoxy-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111931216
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271457

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111272980) is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(\NCC(C(C)C)N1CCOCC1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is VVOFFHCSOJIWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-16(2)19(24-10-12-26-13-11-24)14-22-20(21-3)23(4)15-17-6-8-18(25-5)9-7-17;/h6-9,16,19H,10-15H2,1-5H3,(H,21,22);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111272980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).