3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide

C23H31FN4O2 — CID 111870350

IUPAC3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide
SMILESCC(C)Oc1ccc(N/C(=N/CCC(=O)N(C)C)NCCc2cccc(F)c2)cc1
InChIInChI=1S/C23H31FN4O2/c1-17(2)30-21-10-8-20(9-11-21)27-23(26-15-13-22(29)28(3)4)25-14-12-18-6-5-7-19(24)16-18/h5-11,16-17H,12-15H2,1-4H3,(H2,25,26,27)
InChIKeyDVXQNSXUWRFGLY-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.69
Rot. Bonds9

About 3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide

3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide (PubChem CID 111870350) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide
PubChem CID111870350
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide
SMILESCC(C)Oc1ccc(N/C(=N/CCC(=O)N(C)C)NCCc2cccc(F)c2)cc1
InChIInChI=1S/C23H31FN4O2/c1-17(2)30-21-10-8-20(9-11-21)27-23(26-15-13-22(29)28(3)4)25-14-12-18-6-5-7-19(24)16-18/h5-11,16-17H,12-15H2,1-4H3,(H2,25,26,27)
InChIKeyDVXQNSXUWRFGLY-UHFFFAOYSA-N
XLogP3.69
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.69
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-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111870371
1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111870342
1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862477
3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111869056
1-[4-(difluoromethoxy)phenyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 11573369
2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111777670
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111396322
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364792
N,N-dimethyl-3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanamide
CID 111872553
2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111907259
2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 111863121
3-[2-[[N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633811

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide (CID 111870350) is 3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide is CC(C)Oc1ccc(N/C(=N/CCC(=O)N(C)C)NCCc2cccc(F)c2)cc1.
What is the InChIKey of 3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide?
The InChIKey is DVXQNSXUWRFGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-17(2)30-21-10-8-20(9-11-21)27-23(26-15-13-22(29)28(3)4)25-14-12-18-6-5-7-19(24)16-18/h5-11,16-17H,12-15H2,1-4H3,(H2,25,26,27).
What are the key properties of 3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide?
3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide has a molecular weight of 414.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111870350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).