N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide

C22H30N4O3 — CID 154860614

IUPACN-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-2-20(27)23-16-18-6-8-19(9-7-18)22(29)26-13-5-10-24(14-15-26)17-21(28)25-11-3-4-12-25/h2,6-9H,1,3-5,10-17H2,(H,23,27)
InChIKeyUSGVIYIGYVCXKW-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.26
Rot. Bonds6

About N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide

N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide (PubChem CID 154860614) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
PubChem CID154860614
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-2-20(27)23-16-18-6-8-19(9-7-18)22(29)26-13-5-10-24(14-15-26)17-21(28)25-11-3-4-12-25/h2,6-9H,1,3-5,10-17H2,(H,23,27)
InChIKeyUSGVIYIGYVCXKW-UHFFFAOYSA-N
XLogP1.26
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.26
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

2-[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 119833975
2-(4-acetylpiperazin-1-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32808855
2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858899
N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410390
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
N-[[4-(4-ethoxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404416
N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide
CID 166405747
2-[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55719379
N-[[4-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166404584
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 35610437
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
2-[4-[4-(1,3-dithiolan-2-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999412

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide (CID 154860614) is N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide?
The InChIKey is USGVIYIGYVCXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-20(27)23-16-18-6-8-19(9-7-18)22(29)26-13-5-10-24(14-15-26)17-21(28)25-11-3-4-12-25/h2,6-9H,1,3-5,10-17H2,(H,23,27).
What are the key properties of N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide?
N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide has a molecular weight of 398.51 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 154860614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).