2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C17H27ClN4O — CID 111545461

IUPAC2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H27ClN4O/c1-5-13(2)21-17(20-12-16(23)22(3)4)19-10-9-14-7-6-8-15(18)11-14/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,19,20,21)
InChIKeyNCFURVWGKHZZQI-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.30
Rot. Bonds7

About 2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111545461) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111545461
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H27ClN4O/c1-5-13(2)21-17(20-12-16(23)22(3)4)19-10-9-14-7-6-8-15(18)11-14/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,19,20,21)
InChIKeyNCFURVWGKHZZQI-UHFFFAOYSA-N
XLogP2.30
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111907315
2-[[(butan-2-ylamino)-[2-(2-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545084
2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545459
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
ethyl 4-[[N-[2-(3-chlorophenyl)ethyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862492
2-[[(butan-2-ylamino)-(hexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545319
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402
2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111777670
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364792
2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365869
2-[[(butan-2-ylamino)-(2,2-diphenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545375
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111545461) is 2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N\CC(=O)N(C)C)NCCc1cccc(Cl)c1.
What is the InChIKey of 2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is NCFURVWGKHZZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-5-13(2)21-17(20-12-16(23)22(3)4)19-10-9-14-7-6-8-15(18)11-14/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 338.88 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111545461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).