2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

C20H33IN4O2 — CID 110978954

IUPAC2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCC(C(=O)N1CCOCC1)c1ccccc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-16(2)9-10-22-20(21-3)23-15-18(17-7-5-4-6-8-17)19(25)24-11-13-26-14-12-24;/h4-8,16,18H,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyKYVCBWFHKXRIPZ-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.46
Rot. Bonds7

About 2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 110978954) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
PubChem CID110978954
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCC(C(=O)N1CCOCC1)c1ccccc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-16(2)9-10-22-20(21-3)23-15-18(17-7-5-4-6-8-17)19(25)24-11-13-26-14-12-24;/h4-8,16,18H,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyKYVCBWFHKXRIPZ-UHFFFAOYSA-N
XLogP2.46
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.46
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111150938
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 111200226
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111373825
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111882330
1-(2-ethoxyethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111894609
1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111225080
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111197411
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111701656
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111388216
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111956759
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 109432202
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111524823

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (CID 110978954) is 2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCC(C(=O)N1CCOCC1)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is KYVCBWFHKXRIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-16(2)9-10-22-20(21-3)23-15-18(17-7-5-4-6-8-17)19(25)24-11-13-26-14-12-24;/h4-8,16,18H,9-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110978954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).