2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C21H32FN5O2 — CID 111367479

IUPAC2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C21H32FN5O2/c1-16(2)13-23-21(24-14-20(28)25(3)4)27-10-8-26(9-11-27)15-17-6-7-19(29-5)18(22)12-17/h6-7,12H,1,8-11,13-15H2,2-5H3,(H,23,24)
InChIKeyFQQSIQXDWSODDS-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.56
Rot. Bonds7

About 2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111367479) has the molecular formula C21H32FN5O2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111367479
Molecular FormulaC21H32FN5O2
Molecular Weight405.52 g/mol
Exact Mass405.25
IUPAC Name2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C21H32FN5O2/c1-16(2)13-23-21(24-14-20(28)25(3)4)27-10-8-26(9-11-27)15-17-6-7-19(29-5)18(22)12-17/h6-7,12H,1,8-11,13-15H2,2-5H3,(H,23,24)
InChIKeyFQQSIQXDWSODDS-UHFFFAOYSA-N
XLogP1.56
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[butylamino-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367492
2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111303318
2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110960277
2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040007
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide
CID 111517747
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961766
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111367084
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111517760
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide
CID 111517761
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111325611
N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
CID 111367474

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111367479) is 2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(Cc2ccc(OC)c(F)c2)CC1.
What is the InChIKey of 2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is FQQSIQXDWSODDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O2/c1-16(2)13-23-21(24-14-20(28)25(3)4)27-10-8-26(9-11-27)15-17-6-7-19(29-5)18(22)12-17/h6-7,12H,1,8-11,13-15H2,2-5H3,(H,23,24).
What are the key properties of 2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 405.52 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111367479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).