2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide

C17H27ClN4O — CID 111305243

IUPAC2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H27ClN4O/c1-5-6-10-19-17(20-12-16(23)21(2)3)22(4)13-14-8-7-9-15(18)11-14/h7-9,11H,5-6,10,12-13H2,1-4H3,(H,19,20)
InChIKeyTVAZOCYBVJJZNR-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.61
Rot. Bonds7

About 2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111305243) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111305243
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H27ClN4O/c1-5-6-10-19-17(20-12-16(23)21(2)3)22(4)13-14-8-7-9-15(18)11-14/h7-9,11H,5-6,10,12-13H2,1-4H3,(H,19,20)
InChIKeyTVAZOCYBVJJZNR-UHFFFAOYSA-N
XLogP2.61
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(3-chlorophenyl)methyl-methylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305624
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110951579
2-[[butylamino-[butyl(methyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111160108
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111305190
N,N-dimethyl-2-[[[methyl(thiophen-3-ylmethyl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038264
3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea
CID 86999313
N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(propylamino)methylidene]amino]acetamide
CID 110049734
2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046531
N-[(3-chlorophenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60687586
2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038169
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111305243) is 2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is TVAZOCYBVJJZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-5-6-10-19-17(20-12-16(23)21(2)3)22(4)13-14-8-7-9-15(18)11-14/h7-9,11H,5-6,10,12-13H2,1-4H3,(H,19,20).
What are the key properties of 2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 338.88 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111305243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).