N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide

C21H29BrN2O3 — CID 138997374

IUPACN-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
SMILESCC(C)C(=O)N1CCC(C(=O)NC2(c3cccc(Br)c3)CCOCC2)CC1
InChIInChI=1S/C21H29BrN2O3/c1-15(2)20(26)24-10-6-16(7-11-24)19(25)23-21(8-12-27-13-9-21)17-4-3-5-18(22)14-17/h3-5,14-16H,6-13H2,1-2H3,(H,23,25)
InChIKeyIFJVWDGNFQGKCF-UHFFFAOYSA-N
MW437.38 g/mol
LogP3.47
Rot. Bonds4

About N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide

N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide (PubChem CID 138997374) has the molecular formula C21H29BrN2O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
PubChem CID138997374
Molecular FormulaC21H29BrN2O3
Molecular Weight437.38 g/mol
Exact Mass436.14
IUPAC NameN-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
SMILESCC(C)C(=O)N1CCC(C(=O)NC2(c3cccc(Br)c3)CCOCC2)CC1
InChIInChI=1S/C21H29BrN2O3/c1-15(2)20(26)24-10-6-16(7-11-24)19(25)23-21(8-12-27-13-9-21)17-4-3-5-18(22)14-17/h3-5,14-16H,6-13H2,1-2H3,(H,23,25)
InChIKeyIFJVWDGNFQGKCF-UHFFFAOYSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3-fluorophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 139005167
N-(3-bromophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31693337
trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide
CID 97010988
N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 71883536
(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149574
4-(3-bromophenyl)-N-methyloxan-4-amine
CID 83693917
(3S)-N-[1-(3-bromophenyl)cyclobutyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 95580520
1-(2-methylpropanoyl)-N-[(1-phenylcyclopropyl)methyl]piperidine-4-carboxamide
CID 33105504
N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405629
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-N-propylpiperidine-4-carboxamide
CID 134003440
methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 71886185

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide (CID 138997374) is N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide is CC(C)C(=O)N1CCC(C(=O)NC2(c3cccc(Br)c3)CCOCC2)CC1.
What is the InChIKey of N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The InChIKey is IFJVWDGNFQGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O3/c1-15(2)20(26)24-10-6-16(7-11-24)19(25)23-21(8-12-27-13-9-21)17-4-3-5-18(22)14-17/h3-5,14-16H,6-13H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide has a molecular weight of 437.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 138997374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).