1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C18H30ClIN4O — CID 111175788

IUPAC1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cl)c1)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C18H29ClN4O.HI/c1-14(2)12-23-7-8-24-17(13-23)11-22-18(20-3)21-10-15-5-4-6-16(19)9-15;/h4-6,9,14,17H,7-8,10-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyKOZGTARKEVJEHL-UHFFFAOYSA-N
MW480.82 g/mol
LogP2.98
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111175788) has the molecular formula C18H30ClIN4O and a molecular weight of 480.82 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
PubChem CID111175788
Molecular FormulaC18H30ClIN4O
Molecular Weight480.82 g/mol
Exact Mass480.12
IUPAC Name1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cl)c1)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C18H29ClN4O.HI/c1-14(2)12-23-7-8-24-17(13-23)11-22-18(20-3)21-10-15-5-4-6-16(19)9-15;/h4-6,9,14,17H,7-8,10-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyKOZGTARKEVJEHL-UHFFFAOYSA-N
XLogP2.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.82
LogP ≤ 52.98
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-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369908
3-methyl-N-[3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111368962
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797017
N-tert-butyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111369242
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368704
N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111369205
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369656
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111797018
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368705
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111196775
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369729
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111839144

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111175788) is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(Cl)c1)NCC1CN(CC(C)C)CCO1.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is KOZGTARKEVJEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O.HI/c1-14(2)12-23-7-8-24-17(13-23)11-22-18(20-3)21-10-15-5-4-6-16(19)9-15;/h4-6,9,14,17H,7-8,10-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 480.82 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111175788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).