N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide

C22H30N4O3 — CID 78863171

IUPACN-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-18(27)23-20-8-5-19(6-9-20)7-10-21(28)26-14-4-11-24(15-16-26)17-22(29)25-12-2-3-13-25/h5-10H,2-4,11-17H2,1H3,(H,23,27)/b10-7+
InChIKeyHOHVWDAJAMMOIE-JXMROGBWSA-N
MW398.51 g/mol
LogP1.81
Rot. Bonds5

About N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide (PubChem CID 78863171) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
PubChem CID78863171
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-18(27)23-20-8-5-19(6-9-20)7-10-21(28)26-14-4-11-24(15-16-26)17-22(29)25-12-2-3-13-25/h5-10H,2-4,11-17H2,1H3,(H,23,27)/b10-7+
InChIKeyHOHVWDAJAMMOIE-JXMROGBWSA-N
XLogP1.81
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 78839205
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816
(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 17480306
N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 31265904
N-[4-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 55887140
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487618
(E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 47022991
(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 89134605
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide?
The IUPAC name of 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) is N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide?
The InChIKey is HOHVWDAJAMMOIE-JXMROGBWSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-18(27)23-20-8-5-19(6-9-20)7-10-21(28)26-14-4-11-24(15-16-26)17-22(29)25-12-2-3-13-25/h5-10H,2-4,11-17H2,1H3,(H,23,27)/b10-7+.
What are the key properties of N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide?
N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 78863171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).