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

C19H28ClN5O — CID 111177318

IUPAC2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H28ClN5O/c1-15(2)13-21-19(22-14-18(26)23(3)4)25-11-9-24(10-12-25)17-8-6-5-7-16(17)20/h5-8H,1,9-14H2,2-4H3,(H,21,22)
InChIKeyQXRLCFXVTWADOL-UHFFFAOYSA-N
MW377.92 g/mol
LogP2.07
Rot. Bonds5

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

2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111177318) has the molecular formula C19H28ClN5O and a molecular weight of 377.92 g/mol. Its IUPAC name is 2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111177318
Molecular FormulaC19H28ClN5O
Molecular Weight377.92 g/mol
Exact Mass377.20
IUPAC Name2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H28ClN5O/c1-15(2)13-21-19(22-14-18(26)23(3)4)25-11-9-24(10-12-25)17-8-6-5-7-16(17)20/h5-8H,1,9-14H2,2-4H3,(H,21,22)
InChIKeyQXRLCFXVTWADOL-UHFFFAOYSA-N
XLogP2.07
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.07
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-(4-Chlorophenyl)-1-piperazinyl)-5,6-dimethyl-4(3H)-pyrimidinone
CID 135491366
N-(2-chlorophenyl)-N'-[2-(1-piperidinyl)ethyl]urea
CID 6467226
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-6-methylpyrimidin-4(3H)-one
CID 135491328
N-(2-chlorophenyl)-N'-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 22430387
1-[2-[(2,6-Dichlorophenyl)amino]-4,5-dihydro-1H-imidazol-1-yl]ethanone
CID 701904
N-{2-[4-(2-chlorophenyl)-1-piperazinyl]ethyl}-N'-phenylurea
CID 1257314
2-(2-Chloro-phenylamino)-3-phenyl-3,5-dihydro-imidazol-4-one
CID 1454523
4-(2-chlorophenyl)-N-cyclohexylpiperazine-1-carboxamide
CID 1246044
1-(2-Chlorophenyl)-3-(2-(4-phenylpiperazin-1-yl)ethyl)urea
CID 22430378
(3E)-1-(2-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea
CID 136124382
4-(2-chlorophenyl)-N-(diaminomethylidene)piperazine-1-carboximidamide;dihydrochloride
CID 145950091
N-[2-[[amino-(2,6-dichloroanilino)methylidene]amino]ethyl]acetamide
CID 12635616

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111177318) is 2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-(2-chlorophenyl)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(c2ccccc2Cl)CC1.
What is the InChIKey of 2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is QXRLCFXVTWADOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O/c1-15(2)13-21-19(22-14-18(26)23(3)4)25-11-9-24(10-12-25)17-8-6-5-7-16(17)20/h5-8H,1,9-14H2,2-4H3,(H,21,22).
What are the key properties of 2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 377.92 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111177318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).