N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide

C17H23N3O2 — CID 78839205

IUPACN-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C17H23N3O2/c1-14(21)18-16-7-4-15(5-8-16)6-9-17(22)20-11-3-10-19(2)12-13-20/h4-9H,3,10-13H2,1-2H3,(H,18,21)/b9-6+
InChIKeyPBGGXKHKTBQEDX-RMKNXTFCSA-N
MW301.39 g/mol
LogP1.82
Rot. Bonds3

About N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 78839205) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID78839205
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C17H23N3O2/c1-14(21)18-16-7-4-15(5-8-16)6-9-17(22)20-11-3-10-19(2)12-13-20/h4-9H,3,10-13H2,1-2H3,(H,18,21)/b9-6+
InChIKeyPBGGXKHKTBQEDX-RMKNXTFCSA-N
XLogP1.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
N-[4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]acetamide
CID 36866079
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
CID 78863171
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
4-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509036
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
N-[4-[(1Z,4E)-5-(4-acetamidophenyl)-3-oxopenta-1,4-dienyl]phenyl]acetamide
CID 92840931
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide (CID 78839205) is N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CCCN(C)CC2)cc1.
What is the InChIKey of N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is PBGGXKHKTBQEDX-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-14(21)18-16-7-4-15(5-8-16)6-9-17(22)20-11-3-10-19(2)12-13-20/h4-9H,3,10-13H2,1-2H3,(H,18,21)/b9-6+.
What are the key properties of N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 301.39 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 78839205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).