N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide

C20H25BrN2O3 — CID 166412785

IUPACN-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)NC2(CO)CCc3cc(Br)ccc3C2)CC1
InChIInChI=1S/C20H25BrN2O3/c1-2-18(25)23-9-6-14(7-10-23)19(26)22-20(13-24)8-5-15-11-17(21)4-3-16(15)12-20/h2-4,11,14,24H,1,5-10,12-13H2,(H,22,26)
InChIKeyGDPPWFJAOIQTIL-UHFFFAOYSA-N
MW421.34 g/mol
LogP2.21
Rot. Bonds4

About N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide

N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 166412785) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID166412785
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC NameN-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)NC2(CO)CCc3cc(Br)ccc3C2)CC1
InChIInChI=1S/C20H25BrN2O3/c1-2-18(25)23-9-6-14(7-10-23)19(26)22-20(13-24)8-5-15-11-17(21)4-3-16(15)12-20/h2-4,11,14,24H,1,5-10,12-13H2,(H,22,26)
InChIKeyGDPPWFJAOIQTIL-UHFFFAOYSA-N
XLogP2.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide (CID 166412785) is N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)NC2(CO)CCc3cc(Br)ccc3C2)CC1.
What is the InChIKey of N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is GDPPWFJAOIQTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-2-18(25)23-9-6-14(7-10-23)19(26)22-20(13-24)8-5-15-11-17(21)4-3-16(15)12-20/h2-4,11,14,24H,1,5-10,12-13H2,(H,22,26).
What are the key properties of N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 421.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 166412785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).