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

C23H30ClIN4O2 — CID 111882330

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1Cl)NCC(C(=O)N1CCOCC1)c1ccccc1.I
InChIInChI=1S/C23H29ClN4O2.HI/c1-25-23(26-12-11-19-9-5-6-10-21(19)24)27-17-20(18-7-3-2-4-8-18)22(29)28-13-15-30-16-14-28;/h2-10,20H,11-17H2,1H3,(H2,25,26,27);1H
InChIKeyPKTXEZRPSSXIHJ-UHFFFAOYSA-N
MW556.88 g/mol
LogP3.31
Rot. Bonds7

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

1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111882330) has the molecular formula C23H30ClIN4O2 and a molecular weight of 556.88 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
PubChem CID111882330
Molecular FormulaC23H30ClIN4O2
Molecular Weight556.88 g/mol
Exact Mass556.11
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1Cl)NCC(C(=O)N1CCOCC1)c1ccccc1.I
InChIInChI=1S/C23H29ClN4O2.HI/c1-25-23(26-12-11-19-9-5-6-10-21(19)24)27-17-20(18-7-3-2-4-8-18)22(29)28-13-15-30-16-14-28;/h2-10,20H,11-17H2,1H3,(H2,25,26,27);1H
InChIKeyPKTXEZRPSSXIHJ-UHFFFAOYSA-N
XLogP3.31
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.88
LogP ≤ 53.31
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-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111197411
2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 110978954
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 111200226
1-butyl-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111150938
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111373825
1-(2-ethoxyethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111894609
1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111225080
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111388216
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111701656
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111956759
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 109432202
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111524823

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (CID 111882330) is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCCc1ccccc1Cl)NCC(C(=O)N1CCOCC1)c1ccccc1.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is PKTXEZRPSSXIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2.HI/c1-25-23(26-12-11-19-9-5-6-10-21(19)24)27-17-20(18-7-3-2-4-8-18)22(29)28-13-15-30-16-14-28;/h2-10,20H,11-17H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 556.88 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111882330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).