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

C18H27N5O2 — CID 111180963

IUPAC2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC(C)C
InChIInChI=1S/C18H27N5O2/c1-13(2)10-21-18(19-3)22-11-14-4-6-15(7-5-14)17(25)23-9-8-20-16(24)12-23/h4-7,13H,8-12H2,1-3H3,(H,20,24)(H2,19,21,22)
InChIKeyRJWAUNKMDXGITB-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.58
Rot. Bonds5

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

2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111180963) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111180963
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC(C)C
InChIInChI=1S/C18H27N5O2/c1-13(2)10-21-18(19-3)22-11-14-4-6-15(7-5-14)17(25)23-9-8-20-16(24)12-23/h4-7,13H,8-12H2,1-3H3,(H,20,24)(H2,19,21,22)
InChIKeyRJWAUNKMDXGITB-UHFFFAOYSA-N
XLogP0.58
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111128168
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111266190
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111611259
2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 119151015
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111362265
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 109428555
(2R)-2-amino-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 119283789
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951876
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111397673

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (CID 111180963) is 2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is RJWAUNKMDXGITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13(2)10-21-18(19-3)22-11-14-4-6-15(7-5-14)17(25)23-9-8-20-16(24)12-23/h4-7,13H,8-12H2,1-3H3,(H,20,24)(H2,19,21,22).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 345.45 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111180963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).