3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide

C16H22BrClN2O — CID 107990652

IUPAC3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CC1CCNCC1)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H22BrClN2O/c1-11(2)20(10-12-5-7-19-8-6-12)16(21)13-3-4-15(18)14(17)9-13/h3-4,9,11-12,19H,5-8,10H2,1-2H3
InChIKeyHEIJGDYYIGKSPA-UHFFFAOYSA-N
MW373.72 g/mol
LogP3.95
Rot. Bonds4

About 3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide

3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide (PubChem CID 107990652) has the molecular formula C16H22BrClN2O and a molecular weight of 373.72 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
PubChem CID107990652
Molecular FormulaC16H22BrClN2O
Molecular Weight373.72 g/mol
Exact Mass372.06
IUPAC Name3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CC1CCNCC1)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H22BrClN2O/c1-11(2)20(10-12-5-7-19-8-6-12)16(21)13-3-4-15(18)14(17)9-13/h3-4,9,11-12,19H,5-8,10H2,1-2H3
InChIKeyHEIJGDYYIGKSPA-UHFFFAOYSA-N
XLogP3.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-methyl-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79702736
5-bromo-2-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79702221
3-hydroxy-4-methyl-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79701981
2-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79721152
2-chloro-4-methyl-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 106862275
3-chloro-N-(cyclopropylmethyl)-4-hydroxy-N-propan-2-ylbenzamide
CID 55000544
3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide
CID 107993605
3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-propan-2-ylbenzamide
CID 54942821
5-chloro-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79702408
5-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylpyridine-2-carboxamide
CID 79720431
3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 107956248
5-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 104786254

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide (CID 107990652) is 3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide is CC(C)N(CC1CCNCC1)C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide?
The InChIKey is HEIJGDYYIGKSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2O/c1-11(2)20(10-12-5-7-19-8-6-12)16(21)13-3-4-15(18)14(17)9-13/h3-4,9,11-12,19H,5-8,10H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide?
3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide has a molecular weight of 373.72 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 107990652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).