N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide

C20H34N4O3 — CID 111368067

IUPACN-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C20H34N4O3/c1-8-21-20(23-10-9-22-19(25)14(2)3)24(5)13-16-12-18(27-7)17(26-6)11-15(16)4/h11-12,14H,8-10,13H2,1-7H3,(H,21,23)(H,22,25)
InChIKeyPJBVKAZGGSCANO-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.18
Rot. Bonds9

About N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide

N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide (PubChem CID 111368067) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
PubChem CID111368067
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC NameN-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C20H34N4O3/c1-8-21-20(23-10-9-22-19(25)14(2)3)24(5)13-16-12-18(27-7)17(26-6)11-15(16)4/h11-12,14H,8-10,13H2,1-7H3,(H,21,23)(H,22,25)
InChIKeyPJBVKAZGGSCANO-UHFFFAOYSA-N
XLogP2.18
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine
CID 111368037
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)-1-methylguanidine;hydroiodide
CID 111368106
N-[2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111288968
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111368110
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111368017
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111282192
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109392699
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide
CID 111368048
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111517909
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111282094
N-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 87039821

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide (CID 111368067) is N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide is CCN/C(=N\CCNC(=O)C(C)C)N(C)Cc1cc(OC)c(OC)cc1C.
What is the InChIKey of N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
The InChIKey is PJBVKAZGGSCANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-8-21-20(23-10-9-22-19(25)14(2)3)24(5)13-16-12-18(27-7)17(26-6)11-15(16)4/h11-12,14H,8-10,13H2,1-7H3,(H,21,23)(H,22,25).
What are the key properties of N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide has a molecular weight of 378.52 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111368067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).