1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C19H32N4O2 — CID 75421275

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C19H32N4O2/c1-20-19(21-11-5-12-24-15-18-6-4-13-25-18)22-14-16-7-9-17(10-8-16)23(2)3/h7-10,18H,4-6,11-15H2,1-3H3,(H2,20,21,22)
InChIKeySNOLPNGKEPLFJG-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.00
Rot. Bonds9

About 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 75421275) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID75421275
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C19H32N4O2/c1-20-19(21-11-5-12-24-15-18-6-4-13-25-18)22-14-16-7-9-17(10-8-16)23(2)3/h7-10,18H,4-6,11-15H2,1-3H3,(H2,20,21,22)
InChIKeySNOLPNGKEPLFJG-UHFFFAOYSA-N
XLogP2.00
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111409701
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768905
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967940
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409161
1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111398241
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409160
N-[4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111408917
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111407824
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408363
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409588

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 75421275) is 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is SNOLPNGKEPLFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-20-19(21-11-5-12-24-15-18-6-4-13-25-18)22-14-16-7-9-17(10-8-16)23(2)3/h7-10,18H,4-6,11-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 348.49 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 75421275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).