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

C18H30N4O — CID 111136489

IUPAC2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)NCC1CCCO1
InChIInChI=1S/C18H30N4O/c1-4-19-18(21-13-17-6-5-11-23-17)20-12-15-7-9-16(10-8-15)14-22(2)3/h7-10,17H,4-6,11-14H2,1-3H3,(H2,19,20,21)
InChIKeyLRVKUSMKLKDVPB-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.98
Rot. Bonds7

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

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111136489) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111136489
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)NCC1CCCO1
InChIInChI=1S/C18H30N4O/c1-4-19-18(21-13-17-6-5-11-23-17)20-12-15-7-9-16(10-8-15)14-22(2)3/h7-10,17H,4-6,11-14H2,1-3H3,(H2,19,20,21)
InChIKeyLRVKUSMKLKDVPB-UHFFFAOYSA-N
XLogP1.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
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

2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111138481
1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111867535
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136430
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138571
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139530
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138693
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111139155
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139281
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111136489) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCC1CCCO1.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is LRVKUSMKLKDVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-4-19-18(21-13-17-6-5-11-23-17)20-12-15-7-9-16(10-8-15)14-22(2)3/h7-10,17H,4-6,11-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 318.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111136489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).