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

C23H29BrN2O2 — CID 108550551

IUPACN-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide
SMILESO=C(NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H29BrN2O2/c24-19-3-1-18(2-4-19)21(27)25-20-5-7-26(8-6-20)22(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-17,20H,5-14H2,(H,25,27)
InChIKeyKSMZWVFRPZMNHA-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.39
Rot. Bonds3

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

N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide (PubChem CID 108550551) 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]-4-bromobenzamide.

Molecular Properties

Compound NameN-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide
PubChem CID108550551
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC NameN-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide
SMILESO=C(NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H29BrN2O2/c24-19-3-1-18(2-4-19)21(27)25-20-5-7-26(8-6-20)22(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-17,20H,5-14H2,(H,25,27)
InChIKeyKSMZWVFRPZMNHA-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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Frequently Asked Questions

What is the IUPAC name of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide?
The IUPAC name of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide (CID 108550551) is N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide.
What is the SMILES notation for N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide?
The canonical SMILES for N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide is O=C(NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide?
The InChIKey is KSMZWVFRPZMNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c24-19-3-1-18(2-4-19)21(27)25-20-5-7-26(8-6-20)22(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-17,20H,5-14H2,(H,25,27).
What are the key properties of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide?
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-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]-4-bromobenzamide is sourced from PubChem (CID 108550551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).