N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide

C17H23N3O2 — CID 832707

IUPACN'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NN=C2CCCC2)c1
InChIInChI=1S/C17H23N3O2/c1-12-7-8-13(2)15(11-12)18-16(21)9-10-17(22)20-19-14-5-3-4-6-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,21)(H,20,22)
InChIKeyDDSXENIVLHHAKF-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.07
Rot. Bonds5

About N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide

N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide (PubChem CID 832707) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide.

Molecular Properties

Compound NameN'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide
PubChem CID832707
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NN=C2CCCC2)c1
InChIInChI=1S/C17H23N3O2/c1-12-7-8-13(2)15(11-12)18-16(21)9-10-17(22)20-19-14-5-3-4-6-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,21)(H,20,22)
InChIKeyDDSXENIVLHHAKF-UHFFFAOYSA-N
XLogP3.07
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide?
The IUPAC name of N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide (CID 832707) is N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide.
What is the SMILES notation for N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide?
The canonical SMILES for N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide is Cc1ccc(C)c(NC(=O)CCC(=O)NN=C2CCCC2)c1.
What is the InChIKey of N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide?
The InChIKey is DDSXENIVLHHAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-7-8-13(2)15(11-12)18-16(21)9-10-17(22)20-19-14-5-3-4-6-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,21)(H,20,22).
What are the key properties of N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide?
N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide has a molecular weight of 301.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclopentylideneamino)-N-(2,5-dimethylphenyl)butanediamide is sourced from PubChem (CID 832707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).