1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

C23H31ClN4O2 — CID 109410103

IUPAC1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC(c1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C23H31ClN4O2/c1-25-23(26-15-20(17-29)18-6-3-2-4-7-18)27-16-22(28-10-12-30-13-11-28)19-8-5-9-21(24)14-19/h2-9,14,20,22,29H,10-13,15-17H2,1H3,(H2,25,26,27)
InChIKeyPBHVIJGUCVFRGC-UHFFFAOYSA-N
MW430.98 g/mol
LogP2.65
Rot. Bonds8

About 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (PubChem CID 109410103) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
PubChem CID109410103
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC(c1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C23H31ClN4O2/c1-25-23(26-15-20(17-29)18-6-3-2-4-7-18)27-16-22(28-10-12-30-13-11-28)19-8-5-9-21(24)14-19/h2-9,14,20,22,29H,10-13,15-17H2,1H3,(H2,25,26,27)
InChIKeyPBHVIJGUCVFRGC-UHFFFAOYSA-N
XLogP2.65
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410102
1-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2,3-dimethylguanidine
CID 99845927
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978911
1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110945519
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415281
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607358
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353834
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963706
N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383021
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224683
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706897
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675452

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (CID 109410103) is 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is C/N=C(\NCC(CO)c1ccccc1)NCC(c1cccc(Cl)c1)N1CCOCC1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The InChIKey is PBHVIJGUCVFRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-25-23(26-15-20(17-29)18-6-3-2-4-7-18)27-16-22(28-10-12-30-13-11-28)19-8-5-9-21(24)14-19/h2-9,14,20,22,29H,10-13,15-17H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine has a molecular weight of 430.98 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109410103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).