2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

C19H27N5O3 — CID 119151015

IUPAC2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC1CCOC1
InChIInChI=1S/C19H27N5O3/c1-20-19(23-11-15-6-9-27-13-15)22-10-14-2-4-16(5-3-14)18(26)24-8-7-21-17(25)12-24/h2-5,15H,6-13H2,1H3,(H,21,25)(H2,20,22,23)
InChIKeyZDYXHVSNDNWJFE-UHFFFAOYSA-N
MW373.46 g/mol
LogP-0.04
Rot. Bonds5

About 2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 119151015) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID119151015
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC1CCOC1
InChIInChI=1S/C19H27N5O3/c1-20-19(23-11-15-6-9-27-13-15)22-10-14-2-4-16(5-3-14)18(26)24-8-7-21-17(25)12-24/h2-5,15H,6-13H2,1H3,(H,21,25)(H2,20,22,23)
InChIKeyZDYXHVSNDNWJFE-UHFFFAOYSA-N
XLogP-0.04
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
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-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111949657
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 109428555
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111611259
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111266190
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111397673
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111362265
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951876
1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111128168

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (CID 119151015) is 2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC1CCOC1.
What is the InChIKey of 2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is ZDYXHVSNDNWJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-20-19(23-11-15-6-9-27-13-15)22-10-14-2-4-16(5-3-14)18(26)24-8-7-21-17(25)12-24/h2-5,15H,6-13H2,1H3,(H,21,25)(H2,20,22,23).
What are the key properties of 2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 373.46 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 119151015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).