5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide

C22H26BrN3O2 — CID 5219659

IUPAC5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
SMILESCCC(C)NC(=O)c1cc(NC(=O)c2ccc(Br)cc2)ccc1N1CCCC1
InChIInChI=1S/C22H26BrN3O2/c1-3-15(2)24-22(28)19-14-18(10-11-20(19)26-12-4-5-13-26)25-21(27)16-6-8-17(23)9-7-16/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyAZQYDIRDHJYBCC-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.83
Rot. Bonds6

About 5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide

5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide (PubChem CID 5219659) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
PubChem CID5219659
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
SMILESCCC(C)NC(=O)c1cc(NC(=O)c2ccc(Br)cc2)ccc1N1CCCC1
InChIInChI=1S/C22H26BrN3O2/c1-3-15(2)24-22(28)19-14-18(10-11-20(19)26-12-4-5-13-26)25-21(27)16-6-8-17(23)9-7-16/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyAZQYDIRDHJYBCC-UHFFFAOYSA-N
XLogP4.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 7356635
N-[(2R)-butan-2-yl]-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059189
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]naphthalene-2-carboxamide
CID 1059167
N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 7214649
N-butan-2-yl-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3483776
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1059186
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
5-[(4-bromobenzoyl)amino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 3349119
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874
N-butan-2-yl-5-[(3-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3430014

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide (CID 5219659) is 5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide is CCC(C)NC(=O)c1cc(NC(=O)c2ccc(Br)cc2)ccc1N1CCCC1.
What is the InChIKey of 5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is AZQYDIRDHJYBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-3-15(2)24-22(28)19-14-18(10-11-20(19)26-12-4-5-13-26)25-21(27)16-6-8-17(23)9-7-16/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide?
5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 444.37 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 5219659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).