1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine

C23H41N5O — CID 111692596

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC(c1ccccc1)N1CCOCC1
InChIInChI=1S/C23H41N5O/c1-19(2)28(20(3)4)13-9-12-25-23(24-5)26-18-22(21-10-7-6-8-11-21)27-14-16-29-17-15-27/h6-8,10-11,19-20,22H,9,12-18H2,1-5H3,(H2,24,25,26)
InChIKeyDOPBISNRPCSOIV-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.73
Rot. Bonds10

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine (PubChem CID 111692596) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
PubChem CID111692596
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC(c1ccccc1)N1CCOCC1
InChIInChI=1S/C23H41N5O/c1-19(2)28(20(3)4)13-9-12-25-23(24-5)26-18-22(21-10-7-6-8-11-21)27-14-16-29-17-15-27/h6-8,10-11,19-20,22H,9,12-18H2,1-5H3,(H2,24,25,26)
InChIKeyDOPBISNRPCSOIV-UHFFFAOYSA-N
XLogP2.73
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111691488
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119
2-methyl-1-(4-methylsulfanylbutyl)-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111629311
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111416049
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312520
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111362046
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111309834
1-butyl-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111151950
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326596
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311805
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409597

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine (CID 111692596) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine is C/N=C(\NCCCN(C(C)C)C(C)C)NCC(c1ccccc1)N1CCOCC1.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The InChIKey is DOPBISNRPCSOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-19(2)28(20(3)4)13-9-12-25-23(24-5)26-18-22(21-10-7-6-8-11-21)27-14-16-29-17-15-27/h6-8,10-11,19-20,22H,9,12-18H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine is sourced from PubChem (CID 111692596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).