2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

C22H36N6O2 — CID 111368493

IUPAC2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCNC(=O)C2)cc1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C22H36N6O2/c1-17(2)14-27-10-11-30-20(15-27)13-26-22(23-3)25-12-18-4-6-19(7-5-18)28-9-8-24-21(29)16-28/h4-7,17,20H,8-16H2,1-3H3,(H,24,29)(H2,23,25,26)
InChIKeyMWCBHRFBICVQJA-UHFFFAOYSA-N
MW416.57 g/mol
LogP0.64
Rot. Bonds7

About 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 111368493) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID111368493
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCNC(=O)C2)cc1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C22H36N6O2/c1-17(2)14-27-10-11-30-20(15-27)13-26-22(23-3)25-12-18-4-6-19(7-5-18)28-9-8-24-21(29)16-28/h4-7,17,20H,8-16H2,1-3H3,(H,24,29)(H2,23,25,26)
InChIKeyMWCBHRFBICVQJA-UHFFFAOYSA-N
XLogP0.64
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 50.64
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111368935
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369451
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111369856
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368705
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368704
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369656
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368558
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111175788
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369271
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111368717

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 111368493) is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(N2CCNC(=O)C2)cc1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is MWCBHRFBICVQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-17(2)14-27-10-11-30-20(15-27)13-26-22(23-3)25-12-18-4-6-19(7-5-18)28-9-8-24-21(29)16-28/h4-7,17,20H,8-16H2,1-3H3,(H,24,29)(H2,23,25,26).
What are the key properties of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 416.57 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111368493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).