N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide

C20H24BrN3O3 — CID 166413014

IUPACN-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NC2CCCN(c3ccc(Br)cc3)C2=O)C1
InChIInChI=1S/C20H24BrN3O3/c1-2-18(25)23-11-3-5-14(13-23)19(26)22-17-6-4-12-24(20(17)27)16-9-7-15(21)8-10-16/h2,7-10,14,17H,1,3-6,11-13H2,(H,22,26)
InChIKeyNRGCXDKNVVOLST-UHFFFAOYSA-N
MW434.33 g/mol
LogP2.49
Rot. Bonds4

About N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide

N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 166413014) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID166413014
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC NameN-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NC2CCCN(c3ccc(Br)cc3)C2=O)C1
InChIInChI=1S/C20H24BrN3O3/c1-2-18(25)23-11-3-5-14(13-23)19(26)22-17-6-4-12-24(20(17)27)16-9-7-15(21)8-10-16/h2,7-10,14,17H,1,3-6,11-13H2,(H,22,26)
InChIKeyNRGCXDKNVVOLST-UHFFFAOYSA-N
XLogP2.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.49
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-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413036
N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413013
tert-butyl N-[(3R)-1-(4-bromophenyl)-2-oxopiperidin-3-yl]carbamate
CID 129226585
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411407
N-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]piperidine-3-carboxamide
CID 119336564
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]piperidine-3-carboxamide
CID 166412820
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411311
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167833168
9-amino-N-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991016
1-[4-(4-bromophenyl)-4-oxobutanoyl]-N-cyclopropylpiperidine-3-carboxamide
CID 49403974
N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167986693

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 166413014) is N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)NC2CCCN(c3ccc(Br)cc3)C2=O)C1.
What is the InChIKey of N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is NRGCXDKNVVOLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-2-18(25)23-11-3-5-14(13-23)19(26)22-17-6-4-12-24(20(17)27)16-9-7-15(21)8-10-16/h2,7-10,14,17H,1,3-6,11-13H2,(H,22,26).
What are the key properties of N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 434.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 166413014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).