2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine

C22H38N4O — CID 111298689

IUPAC2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H38N4O/c1-18(2)17-20-7-9-21(10-8-20)19(3)25-22(23-4)24-11-5-6-12-26-13-15-27-16-14-26/h7-10,18-19H,5-6,11-17H2,1-4H3,(H2,23,24,25)
InChIKeyZKZNLDGCTHIEON-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.22
Rot. Bonds9

About 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine

2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111298689) has the molecular formula C22H38N4O and a molecular weight of 374.57 g/mol. Its IUPAC name is 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111298689
Molecular FormulaC22H38N4O
Molecular Weight374.57 g/mol
Exact Mass374.30
IUPAC Name2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H38N4O/c1-18(2)17-20-7-9-21(10-8-20)19(3)25-22(23-4)24-11-5-6-12-26-13-15-27-16-14-26/h7-10,18-19H,5-6,11-17H2,1-4H3,(H2,23,24,25)
InChIKeyZKZNLDGCTHIEON-UHFFFAOYSA-N
XLogP3.22
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)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

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298654
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514755
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171777
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(1-phenylethyl)guanidine
CID 110948342
2-methyl-1-(2-methylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111178514
2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111580092
4-(2-methylpropyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 59001075
1-(2,3-diphenylpropyl)-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109389216
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 121452302
1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111130958
N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111298621
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298797

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine (CID 111298689) is 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine is C/N=C(\NCCCCN1CCOCC1)NC(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is ZKZNLDGCTHIEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O/c1-18(2)17-20-7-9-21(10-8-20)19(3)25-22(23-4)24-11-5-6-12-26-13-15-27-16-14-26/h7-10,18-19H,5-6,11-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine?
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 374.57 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111298689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).