1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C24H32N4O3 — CID 111679546

IUPAC1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCCC1=O)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C24H32N4O3/c1-18(31-22-11-6-10-21(14-22)30-3)15-26-24(25-2)27-16-19-8-4-5-9-20(19)17-28-13-7-12-23(28)29/h4-6,8-11,14,18H,7,12-13,15-17H2,1-3H3,(H2,25,26,27)
InChIKeyBFSGDNGYRZJEKS-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.95
Rot. Bonds9

About 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111679546) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111679546
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCCC1=O)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C24H32N4O3/c1-18(31-22-11-6-10-21(14-22)30-3)15-26-24(25-2)27-16-19-8-4-5-9-20(19)17-28-13-7-12-23(28)29/h4-6,8-11,14,18H,7,12-13,15-17H2,1-3H3,(H2,25,26,27)
InChIKeyBFSGDNGYRZJEKS-UHFFFAOYSA-N
XLogP2.95
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.95
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

1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111682903
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111686730
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181757
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111124369
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111659645
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111248954
1-benzyl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110952355
1,2-dimethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110914901
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418029
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111678929
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111405389

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111679546) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1CN1CCCC1=O)NCC(C)Oc1cccc(OC)c1.
What is the InChIKey of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is BFSGDNGYRZJEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-18(31-22-11-6-10-21(14-22)30-3)15-26-24(25-2)27-16-19-8-4-5-9-20(19)17-28-13-7-12-23(28)29/h4-6,8-11,14,18H,7,12-13,15-17H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 424.55 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111679546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).