1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C23H28Cl2N4O — CID 111720444

IUPAC1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCCCc1ccc(Cl)cc1Cl)NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C23H28Cl2N4O/c1-26-23(27-12-4-8-17-10-11-20(24)14-21(17)25)28-15-18-6-2-3-7-19(18)16-29-13-5-9-22(29)30/h2-3,6-7,10-11,14H,4-5,8-9,12-13,15-16H2,1H3,(H2,26,27,28)
InChIKeyWCUIPAQGMQZAEF-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.41
Rot. Bonds8

About 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111720444) has the molecular formula C23H28Cl2N4O and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111720444
Molecular FormulaC23H28Cl2N4O
Molecular Weight447.41 g/mol
Exact Mass446.16
IUPAC Name1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCCCc1ccc(Cl)cc1Cl)NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C23H28Cl2N4O/c1-26-23(27-12-4-8-17-10-11-20(24)14-21(17)25)28-15-18-6-2-3-7-19(18)16-29-13-5-9-22(29)30/h2-3,6-7,10-11,14H,4-5,8-9,12-13,15-16H2,1H3,(H2,26,27,28)
InChIKeyWCUIPAQGMQZAEF-UHFFFAOYSA-N
XLogP4.41
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111946802
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418029
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902648
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473541
1-(3-butoxypropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239961
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
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111405389
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111124369
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111380038
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111176415

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111720444) is 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(\NCCCc1ccc(Cl)cc1Cl)NCc1ccccc1CN1CCCC1=O.
What is the InChIKey of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is WCUIPAQGMQZAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O/c1-26-23(27-12-4-8-17-10-11-20(24)14-21(17)25)28-15-18-6-2-3-7-19(18)16-29-13-5-9-22(29)30/h2-3,6-7,10-11,14H,4-5,8-9,12-13,15-16H2,1H3,(H2,26,27,28).
What are the key properties of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 447.41 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111720444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).