1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine

C21H36N4O2 — CID 111878723

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCC(CC(C)C)N1CCCC1
InChIInChI=1S/C21H36N4O2/c1-16(2)12-18(25-10-6-7-11-25)15-24-21(22-3)23-14-17-8-9-19(26-4)13-20(17)27-5/h8-9,13,16,18H,6-7,10-12,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyJATBKAKMIOPPMQ-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.88
Rot. Bonds9

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine (PubChem CID 111878723) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
PubChem CID111878723
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCC(CC(C)C)N1CCCC1
InChIInChI=1S/C21H36N4O2/c1-16(2)12-18(25-10-6-7-11-25)15-24-21(22-3)23-14-17-8-9-19(26-4)13-20(17)27-5/h8-9,13,16,18H,6-7,10-12,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyJATBKAKMIOPPMQ-UHFFFAOYSA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.88
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-[(3-methoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 111250168
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322654
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine
CID 111879249
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677664
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111936059
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111878800
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111878749
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111250626
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111020614

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine (CID 111878723) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine is C/N=C(/NCc1ccc(OC)cc1OC)NCC(CC(C)C)N1CCCC1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine?
The InChIKey is JATBKAKMIOPPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-16(2)12-18(25-10-6-7-11-25)15-24-21(22-3)23-14-17-8-9-19(26-4)13-20(17)27-5/h8-9,13,16,18H,6-7,10-12,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine is sourced from PubChem (CID 111878723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).