4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

C18H23BrN2O3 — CID 78885111

IUPAC4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(Br)cn2C(C)C)cc1OC
InChIInChI=1S/C18H23BrN2O3/c1-12(2)21-11-14(19)10-15(21)18(22)20-8-7-13-5-6-16(23-3)17(9-13)24-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,22)
InChIKeyLASWKSACKXLDGW-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.82
Rot. Bonds7

About 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 78885111) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID78885111
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(Br)cn2C(C)C)cc1OC
InChIInChI=1S/C18H23BrN2O3/c1-12(2)21-11-14(19)10-15(21)18(22)20-8-7-13-5-6-16(23-3)17(9-13)24-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,22)
InChIKeyLASWKSACKXLDGW-UHFFFAOYSA-N
XLogP3.82
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
4-bromo-1-propan-2-yl-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide
CID 60914798
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
CID 83203517
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266143
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891349
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 71802444
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-propan-2-yl-1,3-thiazole-5-carboxamide
CID 110676447

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 78885111) is 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is COc1ccc(CCNC(=O)c2cc(Br)cn2C(C)C)cc1OC.
What is the InChIKey of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is LASWKSACKXLDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-12(2)21-11-14(19)10-15(21)18(22)20-8-7-13-5-6-16(23-3)17(9-13)24-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,22).
What are the key properties of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 395.30 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 78885111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).