2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide

C22H33IN4O — CID 111930951

IUPAC2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2ccccc2c1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C22H32N4O.HI/c1-17(2)21(26-10-12-27-13-11-26)16-25-22(23-3)24-15-18-8-9-19-6-4-5-7-20(19)14-18;/h4-9,14,17,21H,10-13,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyVUPUPLBRPSBRQO-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.48
Rot. Bonds6

About 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111930951) has the molecular formula C22H33IN4O and a molecular weight of 496.44 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111930951
Molecular FormulaC22H33IN4O
Molecular Weight496.44 g/mol
Exact Mass496.17
IUPAC Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2ccccc2c1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C22H32N4O.HI/c1-17(2)21(26-10-12-27-13-11-26)16-25-22(23-3)24-15-18-8-9-19-6-4-5-7-20(19)14-18;/h4-9,14,17,21H,10-13,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyVUPUPLBRPSBRQO-UHFFFAOYSA-N
XLogP3.48
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.48
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-[(3-bromophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111883446
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111131389
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111845489
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930943
2-methyl-1-(2-morpholin-4-ylethyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051711
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111931700
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930407
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111931142
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930147
3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111930821

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide (CID 111930951) is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc2ccccc2c1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is VUPUPLBRPSBRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.HI/c1-17(2)21(26-10-12-27-13-11-26)16-25-22(23-3)24-15-18-8-9-19-6-4-5-7-20(19)14-18;/h4-9,14,17,21H,10-13,15-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111930951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).