N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

C24H28ClN3O2 — CID 7460248

IUPACN-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H28ClN3O2/c1-27(2)19-13-11-18(12-14-19)17-22(24(30)28-15-7-3-4-8-16-28)26-23(29)20-9-5-6-10-21(20)25/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,26,29)/b22-17+
InChIKeyRFSKSWFLZKBTAR-OQKWZONESA-N
MW425.96 g/mol
LogP4.58
Rot. Bonds5

About N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (PubChem CID 7460248) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
PubChem CID7460248
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC NameN-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H28ClN3O2/c1-27(2)19-13-11-18(12-14-19)17-22(24(30)28-15-7-3-4-8-16-28)26-23(29)20-9-5-6-10-21(20)25/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,26,29)/b22-17+
InChIKeyRFSKSWFLZKBTAR-OQKWZONESA-N
XLogP4.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (CID 7460248) is N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The InChIKey is RFSKSWFLZKBTAR-OQKWZONESA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-27(2)19-13-11-18(12-14-19)17-22(24(30)28-15-7-3-4-8-16-28)26-23(29)20-9-5-6-10-21(20)25/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,26,29)/b22-17+.
What are the key properties of N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide has a molecular weight of 425.96 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 7460248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).