N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide

C17H25ClN2O2 — CID 108962687

IUPACN-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide
SMILESCCCCN(C)C(=O)C(C)(C)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H25ClN2O2/c1-5-6-11-20(4)16(22)17(2,3)15(21)19-12-13-9-7-8-10-14(13)18/h7-10H,5-6,11-12H2,1-4H3,(H,19,21)
InChIKeyOMLFOCPDMRVNFL-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.24
Rot. Bonds7

About N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide

N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide (PubChem CID 108962687) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide.

Molecular Properties

Compound NameN-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide
PubChem CID108962687
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC NameN-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide
SMILESCCCCN(C)C(=O)C(C)(C)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H25ClN2O2/c1-5-6-11-20(4)16(22)17(2,3)15(21)19-12-13-9-7-8-10-14(13)18/h7-10H,5-6,11-12H2,1-4H3,(H,19,21)
InChIKeyOMLFOCPDMRVNFL-UHFFFAOYSA-N
XLogP3.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-2,2-dimethyl-N'-pentylpropanediamide
CID 108962686
N-[(2-chlorophenyl)methyl]-2-(dimethylamino)-2-methylpropanamide
CID 71847666
2-amino-N-[(2-chlorophenyl)methyl]-2-methylbutanamide
CID 79796852
5-N-butyl-3-N-[(2-chlorophenyl)methyl]-5-N-methylpyridine-3,5-dicarboxamide
CID 109105659
N-butyl-6-[(2-chlorophenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 109156786
N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide
CID 108963147
N-butyl-N'-(2-ethyl-6-methylphenyl)-N,2,2-trimethylpropanediamide
CID 108966502
2-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62820582
N-[(2-chlorophenyl)methyl]-N'-[(4-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962520
N-[(2-chlorophenyl)methyl]-N'-(2-methoxyethyl)-2,2-dimethylpropanediamide
CID 108959459
N-[(2-chlorophenyl)methyl]tetradecanamide
CID 54789460
N-[(2-chlorophenyl)methyl]-N'-(2,6-difluorophenyl)-2,2-dimethylpropanediamide
CID 108962767

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide?
The IUPAC name of N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide (CID 108962687) is N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide.
What is the SMILES notation for N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide?
The canonical SMILES for N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide is CCCCN(C)C(=O)C(C)(C)C(=O)NCc1ccccc1Cl.
What is the InChIKey of N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide?
The InChIKey is OMLFOCPDMRVNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-5-6-11-20(4)16(22)17(2,3)15(21)19-12-13-9-7-8-10-14(13)18/h7-10H,5-6,11-12H2,1-4H3,(H,19,21).
What are the key properties of N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide?
N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide has a molecular weight of 324.85 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide is sourced from PubChem (CID 108962687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).