2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid

C15H19BrN2O3 — CID 102736530

IUPAC2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid
SMILESCC(=O)NCC1CCN(c2cc(Br)ccc2C(=O)O)CC1
InChIInChI=1S/C15H19BrN2O3/c1-10(19)17-9-11-4-6-18(7-5-11)14-8-12(16)2-3-13(14)15(20)21/h2-3,8,11H,4-7,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyXVCQSOJBZNGVFQ-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.50
Rot. Bonds4

About 2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid

2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid (PubChem CID 102736530) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid
PubChem CID102736530
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid
SMILESCC(=O)NCC1CCN(c2cc(Br)ccc2C(=O)O)CC1
InChIInChI=1S/C15H19BrN2O3/c1-10(19)17-9-11-4-6-18(7-5-11)14-8-12(16)2-3-13(14)15(20)21/h2-3,8,11H,4-7,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyXVCQSOJBZNGVFQ-UHFFFAOYSA-N
XLogP2.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid
CID 102736410
N-[[1-(5-bromo-2-cyanophenyl)piperidin-4-yl]methyl]acetamide
CID 102736286
N-[[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]methyl]acetamide
CID 102736730
1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966964
N-[[1-(2-amino-4-bromo-5-fluorophenyl)piperidin-4-yl]methyl]acetamide
CID 102735929
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
N-[[1-[4-(hydroxymethyl)-2-methylphenyl]piperidin-4-yl]methyl]acetamide
CID 102736595
N-[[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]piperidin-4-yl]methyl]acetamide
CID 107532516
4-methyl-2-(4-propylpiperidin-1-yl)benzoic acid
CID 62700990
1-[5-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966882
N-[[1-[2-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]methyl]acetamide
CID 102736626
N-[[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]methyl]acetamide
CID 102736611

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid?
The IUPAC name of 2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid (CID 102736530) is 2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid.
What is the SMILES notation for 2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid?
The canonical SMILES for 2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid is CC(=O)NCC1CCN(c2cc(Br)ccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid?
The InChIKey is XVCQSOJBZNGVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10(19)17-9-11-4-6-18(7-5-11)14-8-12(16)2-3-13(14)15(20)21/h2-3,8,11H,4-7,9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid?
2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid has a molecular weight of 355.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid is sourced from PubChem (CID 102736530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).