1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C22H39N5O2 — CID 111310028

IUPAC1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCOCC1)NCC(C)(C)CN(C)C
InChIInChI=1S/C22H39N5O2/c1-22(2,17-26(4)5)16-25-21(23-3)24-15-20(27-11-13-29-14-12-27)18-7-9-19(28-6)10-8-18/h7-10,20H,11-17H2,1-6H3,(H2,23,24,25)
InChIKeyCOKBKWYMYZWLBJ-UHFFFAOYSA-N
MW405.59 g/mol
LogP1.82
Rot. Bonds9

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111310028) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111310028
Molecular FormulaC22H39N5O2
Molecular Weight405.59 g/mol
Exact Mass405.31
IUPAC Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCOCC1)NCC(C)(C)CN(C)C
InChIInChI=1S/C22H39N5O2/c1-22(2,17-26(4)5)16-25-21(23-3)24-15-20(27-11-13-29-14-12-27)18-7-9-19(28-6)10-8-18/h7-10,20H,11-17H2,1-6H3,(H2,23,24,25)
InChIKeyCOKBKWYMYZWLBJ-UHFFFAOYSA-N
XLogP1.82
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
CID 111313118
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967421
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111309834
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778612
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111309497
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111837786
methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111310051
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183192
1-hexyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111160823
1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111795474
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136985

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111310028) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(/NCC(c1ccc(OC)cc1)N1CCOCC1)NCC(C)(C)CN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is COKBKWYMYZWLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-22(2,17-26(4)5)16-25-21(23-3)24-15-20(27-11-13-29-14-12-27)18-7-9-19(28-6)10-8-18/h7-10,20H,11-17H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 405.59 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111310028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).