2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide

C17H27ClN4O — CID 110037725

IUPAC2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N(C)Cc1ccccc1Cl
InChIInChI=1S/C17H27ClN4O/c1-6-13(2)20-17(19-11-16(23)21(3)4)22(5)12-14-9-7-8-10-15(14)18/h7-10,13H,6,11-12H2,1-5H3,(H,19,20)
InChIKeyDMMISYLVFJPTMI-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.60
Rot. Bonds6

About 2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110037725) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110037725
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N(C)Cc1ccccc1Cl
InChIInChI=1S/C17H27ClN4O/c1-6-13(2)20-17(19-11-16(23)21(3)4)22(5)12-14-9-7-8-10-15(14)18/h7-10,13H,6,11-12H2,1-5H3,(H,19,20)
InChIKeyDMMISYLVFJPTMI-UHFFFAOYSA-N
XLogP2.60
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.60
H-Bond Donors ≤ 51
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-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492665
2-[[(butan-2-ylamino)-[2-(2-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545084
2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037608
2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110044385
2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044384
2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110038523
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100697908
2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545461
N-[(2-chlorophenyl)methyl]-2-ethyl-N-methylbutanamide
CID 78768741
N-[(2-chlorophenyl)methyl]-N,2-dimethylpropanamide;ethane
CID 143072453
N-[(2-chlorophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 60683172
2-[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365671

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110037725) is 2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N\CC(=O)N(C)C)N(C)Cc1ccccc1Cl.
What is the InChIKey of 2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is DMMISYLVFJPTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-6-13(2)20-17(19-11-16(23)21(3)4)22(5)12-14-9-7-8-10-15(14)18/h7-10,13H,6,11-12H2,1-5H3,(H,19,20).
What are the key properties of 2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 338.88 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110037725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).