1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C18H30ClIN4O — CID 110945519

IUPAC1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCC(c1cccc(Cl)c1)N1CCOCC1.I
InChIInChI=1S/C18H29ClN4O.HI/c1-4-14(2)22-18(20-3)21-13-17(23-8-10-24-11-9-23)15-6-5-7-16(19)12-15;/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyMJEIRLZUYZWLAM-UHFFFAOYSA-N
MW480.82 g/mol
LogP3.29
Rot. Bonds6

About 1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 110945519) has the molecular formula C18H30ClIN4O and a molecular weight of 480.82 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID110945519
Molecular FormulaC18H30ClIN4O
Molecular Weight480.82 g/mol
Exact Mass480.12
IUPAC Name1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCC(c1cccc(Cl)c1)N1CCOCC1.I
InChIInChI=1S/C18H29ClN4O.HI/c1-4-14(2)22-18(20-3)21-13-17(23-8-10-24-11-9-23)15-6-5-7-16(19)12-15;/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyMJEIRLZUYZWLAM-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
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-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410102
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963706
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410103
1-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054
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-(3-ethoxypropyl)-2-methylguanidine
CID 111224683
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415281
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234364
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353834

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 110945519) is 1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is CCC(C)N/C(=N\C)NCC(c1cccc(Cl)c1)N1CCOCC1.I.
What is the InChIKey of 1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MJEIRLZUYZWLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O.HI/c1-4-14(2)22-18(20-3)21-13-17(23-8-10-24-11-9-23)15-6-5-7-16(19)12-15;/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 480.82 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110945519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).