1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C17H30IN5O — CID 111088199

IUPAC1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccccc1)NCCN1CCOCC1.I
InChIInChI=1S/C17H29N5O.HI/c1-18-17(21-10-11-22-12-14-23-15-13-22)20-9-5-8-19-16-6-3-2-4-7-16;/h2-4,6-7,19H,5,8-15H2,1H3,(H2,18,20,21);1H
InChIKeyREBVOUCVTVNAOG-UHFFFAOYSA-N
MW447.37 g/mol
LogP1.60
Rot. Bonds8

About 1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111088199) has the molecular formula C17H30IN5O and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111088199
Molecular FormulaC17H30IN5O
Molecular Weight447.37 g/mol
Exact Mass447.15
IUPAC Name1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccccc1)NCCN1CCOCC1.I
InChIInChI=1S/C17H29N5O.HI/c1-18-17(21-10-11-22-12-14-23-15-13-22)20-9-5-8-19-16-6-3-2-4-7-16;/h2-4,6-7,19H,5,8-15H2,1H3,(H2,18,20,21);1H
InChIKeyREBVOUCVTVNAOG-UHFFFAOYSA-N
XLogP1.60
TPSA60.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 51.60
H-Bond Donors ≤ 53
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-anilinopropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374094
1-(2-hydroxy-2-phenylpropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111823554
2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111073692
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)guanidine
CID 111022923
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111062892
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026670
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557273
2-methyl-1-(3-methyl-2-phenylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111069121
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111089864
1-hexyl-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111023845
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111088199) is 1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCNc1ccccc1)NCCN1CCOCC1.I.
What is the InChIKey of 1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is REBVOUCVTVNAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.HI/c1-18-17(21-10-11-22-12-14-23-15-13-22)20-9-5-8-19-16-6-3-2-4-7-16;/h2-4,6-7,19H,5,8-15H2,1H3,(H2,18,20,21);1H.
What are the key properties of 1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 447.37 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111088199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).