1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

C20H34N6O2 — CID 111653068

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H34N6O2/c1-21-20(23-9-12-25(2)11-4-14-28-3)24-15-17-5-7-18(8-6-17)26-13-10-22-19(27)16-26/h5-8H,4,9-16H2,1-3H3,(H,22,27)(H2,21,23,24)
InChIKeyYBLKJULHJPDVLW-UHFFFAOYSA-N
MW390.53 g/mol
LogP0.26
Rot. Bonds10

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 111653068) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID111653068
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H34N6O2/c1-21-20(23-9-12-25(2)11-4-14-28-3)24-15-17-5-7-18(8-6-17)26-13-10-22-19(27)16-26/h5-8H,4,9-16H2,1-3H3,(H,22,27)(H2,21,23,24)
InChIKeyYBLKJULHJPDVLW-UHFFFAOYSA-N
XLogP0.26
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111169867
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111277607
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111230520
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111396942
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111589237
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111652688
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111653413
1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 111653068) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCN(C)CCCOC)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is YBLKJULHJPDVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2/c1-21-20(23-9-12-25(2)11-4-14-28-3)24-15-17-5-7-18(8-6-17)26-13-10-22-19(27)16-26/h5-8H,4,9-16H2,1-3H3,(H,22,27)(H2,21,23,24).
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 390.53 g/mol, XLogP of 0.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111653068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).