N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide

C20H25BrN2O2 — CID 166413013

IUPACN-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NC2CCCc3ccc(Br)cc3C2)C1
InChIInChI=1S/C20H25BrN2O2/c1-2-19(24)23-10-4-6-15(13-23)20(25)22-18-7-3-5-14-8-9-17(21)11-16(14)12-18/h2,8-9,11,15,18H,1,3-7,10,12-13H2,(H,22,25)
InChIKeyIDINSFDQJFIHPJ-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.24
Rot. Bonds3

About N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide

N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 166413013) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID166413013
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC NameN-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NC2CCCc3ccc(Br)cc3C2)C1
InChIInChI=1S/C20H25BrN2O2/c1-2-19(24)23-10-4-6-15(13-23)20(25)22-18-7-3-5-14-8-9-17(21)11-16(14)12-18/h2,8-9,11,15,18H,1,3-7,10,12-13H2,(H,22,25)
InChIKeyIDINSFDQJFIHPJ-UHFFFAOYSA-N
XLogP3.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide
CID 166408981
N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413014
N-[4-(3-fluorophenyl)-4-hydroxycyclohexyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166416109
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]piperidine-3-carboxamide
CID 166412820
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)piperidine-1-carboxylate
CID 55438903
1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166418634
N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413036
1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411310
N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167986693
1-(4-methylbenzoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine-3-carboxamide
CID 55622704
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412831

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide (CID 166413013) is N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)NC2CCCc3ccc(Br)cc3C2)C1.
What is the InChIKey of N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is IDINSFDQJFIHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-2-19(24)23-10-4-6-15(13-23)20(25)22-18-7-3-5-14-8-9-17(21)11-16(14)12-18/h2,8-9,11,15,18H,1,3-7,10,12-13H2,(H,22,25).
What are the key properties of N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 405.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 166413013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).