1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one

C22H29N3O3 — CID 166405931

IUPAC1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCCN(CC)C(=O)C2)(c2ccccc2)CC1
InChIInChI=1S/C22H29N3O3/c1-3-19(26)24-15-11-22(12-16-24,18-9-6-5-7-10-18)21(28)25-14-8-13-23(4-2)20(27)17-25/h3,5-7,9-10H,1,4,8,11-17H2,2H3
InChIKeyUGHOYPRJFQFWIW-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.81
Rot. Bonds4

About 1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one

1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one (PubChem CID 166405931) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one
PubChem CID166405931
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCCN(CC)C(=O)C2)(c2ccccc2)CC1
InChIInChI=1S/C22H29N3O3/c1-3-19(26)24-15-11-22(12-16-24,18-9-6-5-7-10-18)21(28)25-14-8-13-23(4-2)20(27)17-25/h3,5-7,9-10H,1,4,8,11-17H2,2H3
InChIKeyUGHOYPRJFQFWIW-UHFFFAOYSA-N
XLogP1.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methyl-2,4-dioxoimidazolidin-1-yl)-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405919
1-methyl-4-(1-methyl-4-phenylpiperidine-4-carbonyl)piperazin-2-one
CID 91836361
1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 166407399
(3aS,7aR)-1-methyl-5-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 167875693
tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate
CID 154802583
1-[4-[(3S)-3-methylthiomorpholine-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 167766544
benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate
CID 166412679
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one
CID 26274840
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
1-[4-phenyl-4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 22241002
1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone
CID 55434824
7-(1-phenylcyclohexanecarbonyl)-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175643999

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one (CID 166405931) is 1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one is C=CC(=O)N1CCC(C(=O)N2CCCN(CC)C(=O)C2)(c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one?
The InChIKey is UGHOYPRJFQFWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-19(26)24-15-11-22(12-16-24,18-9-6-5-7-10-18)21(28)25-14-8-13-23(4-2)20(27)17-25/h3,5-7,9-10H,1,4,8,11-17H2,2H3.
What are the key properties of 1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one?
1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one has a molecular weight of 383.49 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 166405931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).