N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide

C22H25BrN2O2 — CID 50804091

IUPACN-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cccc(Br)c3)C2)c1
InChIInChI=1S/C22H25BrN2O2/c1-15-9-16(2)11-19(10-15)22(27)25-8-4-6-18(14-25)21(26)24-13-17-5-3-7-20(23)12-17/h3,5,7,9-12,18H,4,6,8,13-14H2,1-2H3,(H,24,26)
InChIKeyMMIKCGRNMICVBD-UHFFFAOYSA-N
MW429.36 g/mol
LogP4.23
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide

N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide (PubChem CID 50804091) has the molecular formula C22H25BrN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
PubChem CID50804091
Molecular FormulaC22H25BrN2O2
Molecular Weight429.36 g/mol
Exact Mass428.11
IUPAC NameN-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cccc(Br)c3)C2)c1
InChIInChI=1S/C22H25BrN2O2/c1-15-9-16(2)11-19(10-15)22(27)25-8-4-6-18(14-25)21(26)24-13-17-5-3-7-20(23)12-17/h3,5,7,9-12,18H,4,6,8,13-14H2,1-2H3,(H,24,26)
InChIKeyMMIKCGRNMICVBD-UHFFFAOYSA-N
XLogP4.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide (CID 50804091) is N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide is Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cccc(Br)c3)C2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The InChIKey is MMIKCGRNMICVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O2/c1-15-9-16(2)11-19(10-15)22(27)25-8-4-6-18(14-25)21(26)24-13-17-5-3-7-20(23)12-17/h3,5,7,9-12,18H,4,6,8,13-14H2,1-2H3,(H,24,26).
What are the key properties of N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide has a molecular weight of 429.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 50804091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).