1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

C23H31IN4O2 — CID 110951665

IUPAC1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C(=O)N1CCOCC1)c1ccccc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C23H30N4O2.HI/c1-24-23(26(2)18-19-9-5-3-6-10-19)25-17-21(20-11-7-4-8-12-20)22(28)27-13-15-29-16-14-27;/h3-12,21H,13-18H2,1-2H3,(H,24,25);1H
InChIKeyLYROWKYMBVFKNQ-UHFFFAOYSA-N
MW522.43 g/mol
LogP2.95
Rot. Bonds6

About 1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 110951665) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
PubChem CID110951665
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C(=O)N1CCOCC1)c1ccccc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C23H30N4O2.HI/c1-24-23(26(2)18-19-9-5-3-6-10-19)25-17-21(20-11-7-4-8-12-20)22(28)27-13-15-29-16-14-27;/h3-12,21H,13-18H2,1-2H3,(H,24,25);1H
InChIKeyLYROWKYMBVFKNQ-UHFFFAOYSA-N
XLogP2.95
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111286462
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 111200226
2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 110978954
1-butyl-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111150938
1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(naphthalen-1-ylmethyl)urea
CID 86886404
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111197411
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111949095
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
N'-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221646
1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111225080

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (CID 110951665) is 1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCC(C(=O)N1CCOCC1)c1ccccc1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is LYROWKYMBVFKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-24-23(26(2)18-19-9-5-3-6-10-19)25-17-21(20-11-7-4-8-12-20)22(28)27-13-15-29-16-14-27;/h3-12,21H,13-18H2,1-2H3,(H,24,25);1H.
What are the key properties of 1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110951665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).