2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C25H39N5O — CID 111771472

IUPAC2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C25H39N5O/c1-2-26-24(27-20-22-9-8-10-23(19-22)29-13-6-7-14-29)28-21-25(11-4-3-5-12-25)30-15-17-31-18-16-30/h6-10,19H,2-5,11-18,20-21H2,1H3,(H2,26,27,28)
InChIKeyHDLZLELVXPJFQC-UHFFFAOYSA-N
MW425.62 g/mol
LogP3.15
Rot. Bonds7

About 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111771472) has the molecular formula C25H39N5O and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111771472
Molecular FormulaC25H39N5O
Molecular Weight425.62 g/mol
Exact Mass425.32
IUPAC Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C25H39N5O/c1-2-26-24(27-20-22-9-8-10-23(19-22)29-13-6-7-14-29)28-21-25(11-4-3-5-12-25)30-15-17-31-18-16-30/h6-10,19H,2-5,11-18,20-21H2,1H3,(H2,26,27,28)
InChIKeyHDLZLELVXPJFQC-UHFFFAOYSA-N
XLogP3.15
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.15
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111771475
3-[[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111003288
1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111791246
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111791249
2-[3-[[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111759796
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004388
1-ethyl-2-[(3-methyl-2-pyridinyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111787793
3-[[[ethylamino-[(1-piperidin-1-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111292290
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003562
1-benzyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111770589
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-pentylguanidine
CID 111772088
1-ethyl-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111779856

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111771472) is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is CCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is HDLZLELVXPJFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O/c1-2-26-24(27-20-22-9-8-10-23(19-22)29-13-6-7-14-29)28-21-25(11-4-3-5-12-25)30-15-17-31-18-16-30/h6-10,19H,2-5,11-18,20-21H2,1H3,(H2,26,27,28).
What are the key properties of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 425.62 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111771472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).