(2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide

C20H30N2O3 — CID 134834805

IUPAC(2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide
SMILESCCCC/C=C(\CC(=O)NOCc1ccccc1)C(=O)NCCCC
InChIInChI=1S/C20H30N2O3/c1-3-5-8-13-18(20(24)21-14-6-4-2)15-19(23)22-25-16-17-11-9-7-10-12-17/h7,9-13H,3-6,8,14-16H2,1-2H3,(H,21,24)(H,22,23)/b18-13+
InChIKeyKMWIUTFOPDASER-QGOAFFKASA-N
MW346.47 g/mol
LogP3.66
Rot. Bonds12

About (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide

(2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide (PubChem CID 134834805) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide.

Molecular Properties

Compound Name(2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide
PubChem CID134834805
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide
SMILESCCCC/C=C(\CC(=O)NOCc1ccccc1)C(=O)NCCCC
InChIInChI=1S/C20H30N2O3/c1-3-5-8-13-18(20(24)21-14-6-4-2)15-19(23)22-25-16-17-11-9-7-10-12-17/h7,9-13H,3-6,8,14-16H2,1-2H3,(H,21,24)(H,22,23)/b18-13+
InChIKeyKMWIUTFOPDASER-QGOAFFKASA-N
XLogP3.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide?
The IUPAC name of (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide (CID 134834805) is (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide.
What is the SMILES notation for (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide?
The canonical SMILES for (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide is CCCC/C=C(\CC(=O)NOCc1ccccc1)C(=O)NCCCC.
What is the InChIKey of (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide?
The InChIKey is KMWIUTFOPDASER-QGOAFFKASA-N. The full InChI is InChI=1S/C20H30N2O3/c1-3-5-8-13-18(20(24)21-14-6-4-2)15-19(23)22-25-16-17-11-9-7-10-12-17/h7,9-13H,3-6,8,14-16H2,1-2H3,(H,21,24)(H,22,23)/b18-13+.
What are the key properties of (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide?
(2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide has a molecular weight of 346.47 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-butyl-2-pentylidene-N'-phenylmethoxybutanediamide is sourced from PubChem (CID 134834805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).