N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide

C23H29BrN2O2 — CID 108550938

IUPACN-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide
SMILESO=C(NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1cccc(Br)c1
InChIInChI=1S/C23H29BrN2O2/c24-19-3-1-2-18(11-19)21(27)25-20-4-6-26(7-5-20)22(28)23-12-15-8-16(13-23)10-17(9-15)14-23/h1-3,11,15-17,20H,4-10,12-14H2,(H,25,27)
InChIKeyRGERBTYEULCJMA-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.39
Rot. Bonds3

About N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide

N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide (PubChem CID 108550938) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide
PubChem CID108550938
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC NameN-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide
SMILESO=C(NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1cccc(Br)c1
InChIInChI=1S/C23H29BrN2O2/c24-19-3-1-2-18(11-19)21(27)25-20-4-6-26(7-5-20)22(28)23-12-15-8-16(13-23)10-17(9-15)14-23/h1-3,11,15-17,20H,4-10,12-14H2,(H,25,27)
InChIKeyRGERBTYEULCJMA-UHFFFAOYSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide
CID 108550551
methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392498
3-bromo-N-(1-cyclopropylpiperidin-4-yl)benzamide
CID 60730541
3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide
CID 108550869
N-[1-(3-bromobenzoyl)piperidin-4-yl]-3,5-dihydroxybenzamide
CID 108558150
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-phenylacetamide
CID 108551322
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-bromobenzamide
CID 112728997
N-(4-aminocyclohexyl)-3-bromobenzamide;hydrochloride
CID 86277418
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide
CID 63626811
N-(2-adamantyl)-3-bromobenzamide
CID 771513
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-phenoxyacetamide
CID 108555861

Frequently Asked Questions

What is the IUPAC name of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide?
The IUPAC name of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide (CID 108550938) is N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide.
What is the SMILES notation for N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide?
The canonical SMILES for N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide is O=C(NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide?
The InChIKey is RGERBTYEULCJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c24-19-3-1-2-18(11-19)21(27)25-20-4-6-26(7-5-20)22(28)23-12-15-8-16(13-23)10-17(9-15)14-23/h1-3,11,15-17,20H,4-10,12-14H2,(H,25,27).
What are the key properties of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide?
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide has a molecular weight of 445.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide is sourced from PubChem (CID 108550938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).