1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine

C21H28N4O2 — CID 111797249

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(N(C)C)cc1C
InChIInChI=1S/C21H28N4O2/c1-15-11-18(25(3)4)7-6-17(15)13-24-21(22-2)23-10-9-16-5-8-19-20(12-16)27-14-26-19/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyVPCRVASZBVHOOM-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.70
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine (PubChem CID 111797249) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
PubChem CID111797249
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(N(C)C)cc1C
InChIInChI=1S/C21H28N4O2/c1-15-11-18(25(3)4)7-6-17(15)13-24-21(22-2)23-10-9-16-5-8-19-20(12-16)27-14-26-19/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyVPCRVASZBVHOOM-UHFFFAOYSA-N
XLogP2.70
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.70
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111381094
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine
CID 111379338
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589419
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111379884
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111379253
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406562

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine (CID 111797249) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(N(C)C)cc1C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine?
The InChIKey is VPCRVASZBVHOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-11-18(25(3)4)7-6-17(15)13-24-21(22-2)23-10-9-16-5-8-19-20(12-16)27-14-26-19/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine has a molecular weight of 368.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111797249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).