2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C20H31N5O — CID 110960277

IUPAC2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H31N5O/c1-17(2)14-21-20(22-15-19(26)23(3)4)25-12-10-24(11-13-25)16-18-8-6-5-7-9-18/h5-9H,1,10-16H2,2-4H3,(H,21,22)
InChIKeyAQMJINZYBKRSHT-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.41
Rot. Bonds6

About 2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110960277) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110960277
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H31N5O/c1-17(2)14-21-20(22-15-19(26)23(3)4)25-12-10-24(11-13-25)16-18-8-6-5-7-9-18/h5-9H,1,10-16H2,2-4H3,(H,21,22)
InChIKeyAQMJINZYBKRSHT-UHFFFAOYSA-N
XLogP1.41
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-benzylpiperazin-1-yl)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111493284
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961766
2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111177318
2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111367479
2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111303318
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide
CID 110046575
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-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide
CID 3449075
2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111363663
2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111153157
N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110043942
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110053630

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110960277) is 2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is AQMJINZYBKRSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-17(2)14-21-20(22-15-19(26)23(3)4)25-12-10-24(11-13-25)16-18-8-6-5-7-9-18/h5-9H,1,10-16H2,2-4H3,(H,21,22).
What are the key properties of 2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 357.50 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110960277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).