1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C23H41N5O — CID 111248849

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C23H41N5O/c1-6-24-23(25-11-12-28(19(2)3)20(4)5)26-17-21-9-7-8-10-22(21)18-27-13-15-29-16-14-27/h7-10,19-20H,6,11-18H2,1-5H3,(H2,24,25,26)
InChIKeyFMRHZWIQGAXHCM-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.69
Rot. Bonds10

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111248849) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111248849
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C23H41N5O/c1-6-24-23(25-11-12-28(19(2)3)20(4)5)26-17-21-9-7-8-10-22(21)18-27-13-15-29-16-14-27/h7-10,19-20H,6,11-18H2,1-5H3,(H2,24,25,26)
InChIKeyFMRHZWIQGAXHCM-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 52
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

N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111247029
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-[3-(diethylamino)propyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374891
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111839338
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111604750
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111374280
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111374281
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111717887

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111248849) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is FMRHZWIQGAXHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-6-24-23(25-11-12-28(19(2)3)20(4)5)26-17-21-9-7-8-10-22(21)18-27-13-15-29-16-14-27/h7-10,19-20H,6,11-18H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111248849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).