N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide

C20H25BrN4O3 — CID 167976726

IUPACN-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)Nc2cc(Br)ccc2N2CCN(C)C(=O)C2)CC1
InChIInChI=1S/C20H25BrN4O3/c1-3-18(26)24-8-6-14(7-9-24)20(28)22-16-12-15(21)4-5-17(16)25-11-10-23(2)19(27)13-25/h3-5,12,14H,1,6-11,13H2,2H3,(H,22,28)
InChIKeyMJCDQISKFJSQPR-UHFFFAOYSA-N
MW449.35 g/mol
LogP2.09
Rot. Bonds4

About N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide

N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 167976726) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID167976726
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC NameN-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)Nc2cc(Br)ccc2N2CCN(C)C(=O)C2)CC1
InChIInChI=1S/C20H25BrN4O3/c1-3-18(26)24-8-6-14(7-9-24)20(28)22-16-12-15(21)4-5-17(16)25-11-10-23(2)19(27)13-25/h3-5,12,14H,1,6-11,13H2,2H3,(H,22,28)
InChIKeyMJCDQISKFJSQPR-UHFFFAOYSA-N
XLogP2.09
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 52.09
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

4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
CID 117005223
N-(2,5-dibromophenyl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55760620
N-(4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166412742
N-(2-iodophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166311766
N-[4-methyl-2-(trifluoromethyl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 172888872
1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one
CID 171509384
N-(2,4-dibromophenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55528235
1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166418634
(2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride
CID 120640206
4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one
CID 102889264
N-(5-bromo-2-pyrrolidin-1-ylphenyl)-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 167768068
N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166418599

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide (CID 167976726) is N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)Nc2cc(Br)ccc2N2CCN(C)C(=O)C2)CC1.
What is the InChIKey of N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is MJCDQISKFJSQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-3-18(26)24-8-6-14(7-9-24)20(28)22-16-12-15(21)4-5-17(16)25-11-10-23(2)19(27)13-25/h3-5,12,14H,1,6-11,13H2,2H3,(H,22,28).
What are the key properties of N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide?
N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 167976726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).