2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine

C19H31N3O — CID 111298503

IUPAC2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C19H31N3O/c1-14(2)11-16-5-7-18(8-6-16)15(3)22-19(20-4)21-12-17-9-10-23-13-17/h5-8,14-15,17H,9-13H2,1-4H3,(H2,20,21,22)
InChIKeyWJWZBBZSZDTGFB-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.15
Rot. Bonds6

About 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine

2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 111298503) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine
PubChem CID111298503
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C19H31N3O/c1-14(2)11-16-5-7-18(8-6-16)15(3)22-19(20-4)21-12-17-9-10-23-13-17/h5-8,14-15,17H,9-13H2,1-4H3,(H2,20,21,22)
InChIKeyWJWZBBZSZDTGFB-UHFFFAOYSA-N
XLogP3.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298561
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298797
N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111298621
1-[4-(2-methylpropyl)phenyl]-N-(oxan-4-ylmethyl)ethanamine
CID 62385198
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111298689
N-tert-butyl-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111298702
N-(oxolan-3-ylmethyl)-1-(4-propylphenyl)ethanamine
CID 54931937
1-[[(3S)-oxolan-3-yl]methyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea
CID 97088481
1-(4-tert-butylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43674130
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298648
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514755
N,N-dimethyl-2-[[[1-[4-(2-methylpropyl)phenyl]ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide
CID 111541986

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine (CID 111298503) is 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCC1CCOC1)NC(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is WJWZBBZSZDTGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-14(2)11-16-5-7-18(8-6-16)15(3)22-19(20-4)21-12-17-9-10-23-13-17/h5-8,14-15,17H,9-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine?
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 317.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 111298503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).