4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide

C18H21BrN2O — CID 110641692

IUPAC4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide
SMILESCc1cc(CCNC(=O)c2ccc(Br)cc2)c(C)n1C1CC1
InChIInChI=1S/C18H21BrN2O/c1-12-11-15(13(2)21(12)17-7-8-17)9-10-20-18(22)14-3-5-16(19)6-4-14/h3-6,11,17H,7-10H2,1-2H3,(H,20,22)
InChIKeyPPBMJZTYBZTJCX-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.17
Rot. Bonds5

About 4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide

4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide (PubChem CID 110641692) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide
PubChem CID110641692
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide
SMILESCc1cc(CCNC(=O)c2ccc(Br)cc2)c(C)n1C1CC1
InChIInChI=1S/C18H21BrN2O/c1-12-11-15(13(2)21(12)17-7-8-17)9-10-20-18(22)14-3-5-16(19)6-4-14/h3-6,11,17H,7-10H2,1-2H3,(H,20,22)
InChIKeyPPBMJZTYBZTJCX-UHFFFAOYSA-N
XLogP4.17
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide (CID 110641692) is 4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide is Cc1cc(CCNC(=O)c2ccc(Br)cc2)c(C)n1C1CC1.
What is the InChIKey of 4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide?
The InChIKey is PPBMJZTYBZTJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-12-11-15(13(2)21(12)17-7-8-17)9-10-20-18(22)14-3-5-16(19)6-4-14/h3-6,11,17H,7-10H2,1-2H3,(H,20,22).
What are the key properties of 4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide?
4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide has a molecular weight of 361.28 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]benzamide is sourced from PubChem (CID 110641692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).