5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide

C24H28BrN3O3 — CID 5228862

IUPAC5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(C(=O)NCC2CCCO2)c1)c1cccc(Br)c1
InChIInChI=1S/C24H28BrN3O3/c25-18-7-4-6-17(14-18)23(29)27-19-9-10-22(28-11-2-1-3-12-28)21(15-19)24(30)26-16-20-8-5-13-31-20/h4,6-7,9-10,14-15,20H,1-3,5,8,11-13,16H2,(H,26,30)(H,27,29)
InChIKeyUSKJPIFKGPYMAI-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.60
Rot. Bonds6

About 5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide

5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide (PubChem CID 5228862) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
PubChem CID5228862
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Name5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(C(=O)NCC2CCCO2)c1)c1cccc(Br)c1
InChIInChI=1S/C24H28BrN3O3/c25-18-7-4-6-17(14-18)23(29)27-19-9-10-22(28-11-2-1-3-12-28)21(15-19)24(30)26-16-20-8-5-13-31-20/h4,6-7,9-10,14-15,20H,1-3,5,8,11-13,16H2,(H,26,30)(H,27,29)
InChIKeyUSKJPIFKGPYMAI-UHFFFAOYSA-N
XLogP4.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5199981
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5178487
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 4587542
N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 3994766
5-(butanoylamino)-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5152082
5-[(3-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42757273
N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1055116
5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 3889646
5-[(2,4-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5109469
5-[(3-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3504916

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide (CID 5228862) is 5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide is O=C(Nc1ccc(N2CCCCC2)c(C(=O)NCC2CCCO2)c1)c1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide?
The InChIKey is USKJPIFKGPYMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c25-18-7-4-6-17(14-18)23(29)27-19-9-10-22(28-11-2-1-3-12-28)21(15-19)24(30)26-16-20-8-5-13-31-20/h4,6-7,9-10,14-15,20H,1-3,5,8,11-13,16H2,(H,26,30)(H,27,29).
What are the key properties of 5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide?
5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide has a molecular weight of 486.41 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 5228862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).