2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C22H29FN4O2 — CID 111541834

IUPAC2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C22H29FN4O2/c1-26(2)21(28)15-25-22(27(3)16-18-6-5-7-19(23)14-18)24-13-12-17-8-10-20(29-4)11-9-17/h5-11,14H,12-13,15-16H2,1-4H3,(H,24,25)
InChIKeyUVXYNQVODWADGP-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.54
Rot. Bonds8

About 2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111541834) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111541834
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C22H29FN4O2/c1-26(2)21(28)15-25-22(27(3)16-18-6-5-7-19(23)14-18)24-13-12-17-8-10-20(29-4)11-9-17/h5-11,14H,12-13,15-16H2,1-4H3,(H,24,25)
InChIKeyUVXYNQVODWADGP-UHFFFAOYSA-N
XLogP2.54
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
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

methyl 4-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111285788
2-[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111272163
2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038169
2-[[[(4-methoxyphenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111272559
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047789
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111286106
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898465
2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110045601
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382166
2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037664
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111297477

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111541834) is 2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is COc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)Cc2cccc(F)c2)cc1.
What is the InChIKey of 2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is UVXYNQVODWADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-26(2)21(28)15-25-22(27(3)16-18-6-5-7-19(23)14-18)24-13-12-17-8-10-20(29-4)11-9-17/h5-11,14H,12-13,15-16H2,1-4H3,(H,24,25).
What are the key properties of 2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 400.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111541834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).