2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide

C20H32N6O2 — CID 111365357

IUPAC2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H32N6O2/c1-4-21-20(23-16-19(28)24(2)3)22-11-10-18(27)26-14-12-25(13-15-26)17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3,(H2,21,22,23)
InChIKeyLPQWHLMQOYTFCM-UHFFFAOYSA-N
MW388.52 g/mol
LogP0.37
Rot. Bonds7

About 2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111365357) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111365357
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Name2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H32N6O2/c1-4-21-20(23-16-19(28)24(2)3)22-11-10-18(27)26-14-12-25(13-15-26)17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3,(H2,21,22,23)
InChIKeyLPQWHLMQOYTFCM-UHFFFAOYSA-N
XLogP0.37
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 50.37
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

1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110961763
1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111945463
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111021397
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111843589
1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111945462
1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350551
1-ethyl-3-(3-methoxypropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110974660
tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883727
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 111365357) is 2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide is CCN/C(=N\CC(=O)N(C)C)NCCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LPQWHLMQOYTFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-4-21-20(23-16-19(28)24(2)3)22-11-10-18(27)26-14-12-25(13-15-26)17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 388.52 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111365357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).