2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C21H34FN5O2 — CID 111776240

IUPAC2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H34FN5O2/c1-16(2)13-23-21(25-15-20(28)26(3)4)24-14-19(27-9-11-29-12-10-27)17-5-7-18(22)8-6-17/h5-8,16,19H,9-15H2,1-4H3,(H2,23,24,25)
InChIKeyQMZMYPPSJFJSRQ-UHFFFAOYSA-N
MW407.53 g/mol
LogP1.48
Rot. Bonds8

About 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111776240) has the molecular formula C21H34FN5O2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111776240
Molecular FormulaC21H34FN5O2
Molecular Weight407.53 g/mol
Exact Mass407.27
IUPAC Name2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H34FN5O2/c1-16(2)13-23-21(25-15-20(28)26(3)4)24-14-19(27-9-11-29-12-10-27)17-5-7-18(22)8-6-17/h5-8,16,19H,9-15H2,1-4H3,(H2,23,24,25)
InChIKeyQMZMYPPSJFJSRQ-UHFFFAOYSA-N
XLogP1.48
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111776233
2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841665
2-[[[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365881
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
2-[[ethylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111310060
2-[[butylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111309202
2-[[butylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111309201
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 30334846
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
2-[[[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111762154
1-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054
2-[[[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364201

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111776240) is 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CC(C)CN/C(=N\CC(=O)N(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is QMZMYPPSJFJSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O2/c1-16(2)13-23-21(25-15-20(28)26(3)4)24-14-19(27-9-11-29-12-10-27)17-5-7-18(22)8-6-17/h5-8,16,19H,9-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 407.53 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111776240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).