1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C23H31N5O2 — CID 111146839

IUPAC1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCCN1CCCC1=O
InChIInChI=1S/C23H31N5O2/c1-2-24-23(26-13-7-15-28-14-6-11-22(28)29)27-17-19-8-5-10-21(16-19)30-18-20-9-3-4-12-25-20/h3-5,8-10,12,16H,2,6-7,11,13-15,17-18H2,1H3,(H2,24,26,27)
InChIKeyPWKMFICDVVRWOR-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.73
Rot. Bonds10

About 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111146839) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111146839
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCCN1CCCC1=O
InChIInChI=1S/C23H31N5O2/c1-2-24-23(26-13-7-15-28-14-6-11-22(28)29)27-17-19-8-5-10-21(16-19)30-18-20-9-3-4-12-25-20/h3-5,8-10,12,16H,2,6-7,11,13-15,17-18H2,1H3,(H2,24,26,27)
InChIKeyPWKMFICDVVRWOR-UHFFFAOYSA-N
XLogP2.73
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
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-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147719
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147718
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111280356
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111224465
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146679
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146863
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111147967
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147090
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146435
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147883
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147081

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111146839) is 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCCN1CCCC1=O.
What is the InChIKey of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is PWKMFICDVVRWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-2-24-23(26-13-7-15-28-14-6-11-22(28)29)27-17-19-8-5-10-21(16-19)30-18-20-9-3-4-12-25-20/h3-5,8-10,12,16H,2,6-7,11,13-15,17-18H2,1H3,(H2,24,26,27).
What are the key properties of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 409.53 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-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111146839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).