2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide

C20H29ClN2O2 — CID 2375739

IUPAC2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
SMILESCC(C)CCNC(=O)C(=Cc1ccc(Cl)cc1)C(=O)NCCC(C)C
InChIInChI=1S/C20H29ClN2O2/c1-14(2)9-11-22-19(24)18(20(25)23-12-10-15(3)4)13-16-5-7-17(21)8-6-16/h5-8,13-15H,9-12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyOSACMOAPJUZQHV-UHFFFAOYSA-N
MW364.92 g/mol
LogP4.05
Rot. Bonds9

About 2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide

2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide (PubChem CID 2375739) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
PubChem CID2375739
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Name2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
SMILESCC(C)CCNC(=O)C(=Cc1ccc(Cl)cc1)C(=O)NCCC(C)C
InChIInChI=1S/C20H29ClN2O2/c1-14(2)9-11-22-19(24)18(20(25)23-12-10-15(3)4)13-16-5-7-17(21)8-6-16/h5-8,13-15H,9-12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyOSACMOAPJUZQHV-UHFFFAOYSA-N
XLogP4.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide
CID 55838959
2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
CID 7967034
N,N'-bis(3-methylbutyl)-2-(naphthalen-1-ylmethylidene)propanediamide
CID 7967026
2-[(2-ethoxyphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
CID 5010674
N'-(4-chloro-2-methylphenyl)-N-(3-methylbutyl)oxamide
CID 4066103
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 112781367
1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
CID 19652193
N'-(3,5-dichlorophenyl)-N-(3-methylbutyl)oxamide
CID 4167970
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
1-[1-(4-chlorophenyl)cyclopropyl]-3-(3-methylbutyl)urea
CID 113215454
5-chloro-2-methoxy-N-(3-methylbutyl)benzamide
CID 885064
1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100428

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide (CID 2375739) is 2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide is CC(C)CCNC(=O)C(=Cc1ccc(Cl)cc1)C(=O)NCCC(C)C.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide?
The InChIKey is OSACMOAPJUZQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O2/c1-14(2)9-11-22-19(24)18(20(25)23-12-10-15(3)4)13-16-5-7-17(21)8-6-16/h5-8,13-15H,9-12H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of 2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide?
2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide has a molecular weight of 364.92 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide is sourced from PubChem (CID 2375739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).