2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C23H31IN4O2 — CID 111099907

IUPAC2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(C(=O)N2CCOCC2)c2ccccc2)c1.I
InChIInChI=1S/C23H30N4O2.HI/c1-17(2)19-9-6-10-20(15-19)26-23(24)25-16-21(18-7-4-3-5-8-18)22(28)27-11-13-29-14-12-27;/h3-10,15,17,21H,11-14,16H2,1-2H3,(H3,24,25,26);1H
InChIKeyCNVFPNQKIALYDR-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.80
Rot. Bonds6

About 2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111099907) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111099907
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(C(=O)N2CCOCC2)c2ccccc2)c1.I
InChIInChI=1S/C23H30N4O2.HI/c1-17(2)19-9-6-10-20(15-19)26-23(24)25-16-21(18-7-4-3-5-8-18)22(28)27-11-13-29-14-12-27;/h3-10,15,17,21H,11-14,16H2,1-2H3,(H3,24,25,26);1H
InChIKeyCNVFPNQKIALYDR-UHFFFAOYSA-N
XLogP3.80
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.80
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-(3,4-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111099881
1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111099877
2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111099914
2-(4-methyl-2-morpholin-4-ylpentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111041525
1-[(2S)-1-methoxypropan-2-yl]-2-[(2S)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]guanidine
CID 95761569
2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111027042
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111028105
2-(2-methoxy-2-phenylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111043614
2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111063127
1,1-diethyl-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111099883
1,1,3,3-tetramethyl-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111099902
2-(3-hydroxy-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111799934

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111099907) is 2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CC(C(=O)N2CCOCC2)c2ccccc2)c1.I.
What is the InChIKey of 2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is CNVFPNQKIALYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-17(2)19-9-6-10-20(15-19)26-23(24)25-16-21(18-7-4-3-5-8-18)22(28)27-11-13-29-14-12-27;/h3-10,15,17,21H,11-14,16H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111099907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).