1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C26H37N5O — CID 111924465

IUPAC1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C26H37N5O/c1-3-27-26(29-24-12-13-31(20-24)25-10-8-21(2)9-11-25)28-18-22-6-4-5-7-23(22)19-30-14-16-32-17-15-30/h4-11,24H,3,12-20H2,1-2H3,(H2,27,28,29)
InChIKeyRCQCAWDIDKQFIB-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.16
Rot. Bonds7

About 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111924465) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111924465
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C26H37N5O/c1-3-27-26(29-24-12-13-31(20-24)25-10-8-21(2)9-11-25)28-18-22-6-4-5-7-23(22)19-30-14-16-32-17-15-30/h4-11,24H,3,12-20H2,1-2H3,(H2,27,28,29)
InChIKeyRCQCAWDIDKQFIB-UHFFFAOYSA-N
XLogP3.16
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111924053
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987017
1-ethyl-3-(4-methylcyclohexyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111257141
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111923880
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111923749
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111923754
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111924060
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111923940

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111924465) is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is RCQCAWDIDKQFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O/c1-3-27-26(29-24-12-13-31(20-24)25-10-8-21(2)9-11-25)28-18-22-6-4-5-7-23(22)19-30-14-16-32-17-15-30/h4-11,24H,3,12-20H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 435.62 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111924465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).