4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide

C17H21BrN2O4 — CID 55748639

IUPAC4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCOCCOc1ccc(C(C)NC(=O)c2cc(Br)c[nH]2)cc1OC
InChIInChI=1S/C17H21BrN2O4/c1-11(20-17(21)14-9-13(18)10-19-14)12-4-5-15(16(8-12)23-3)24-7-6-22-2/h4-5,8-11,19H,6-7H2,1-3H3,(H,20,21)
InChIKeySYWHVTMEGURFOI-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.30
Rot. Bonds8

About 4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 55748639) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID55748639
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCOCCOc1ccc(C(C)NC(=O)c2cc(Br)c[nH]2)cc1OC
InChIInChI=1S/C17H21BrN2O4/c1-11(20-17(21)14-9-13(18)10-19-14)12-4-5-15(16(8-12)23-3)24-7-6-22-2/h4-5,8-11,19H,6-7H2,1-3H3,(H,20,21)
InChIKeySYWHVTMEGURFOI-UHFFFAOYSA-N
XLogP3.30
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 55932540
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3,5-dimethylbenzamide
CID 55748439
5-bromo-2-chloro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 55748470
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 93317785
2-bromo-5-chloro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 78890426
5-ethyl-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide
CID 78882069
2,6-difluoro-N-[(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 51954351
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 47119098
4-acetyl-N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 8533676
3-amino-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 119722964
4-bromo-N'-(3-methoxy-4-propoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 51217733
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide (CID 55748639) is 4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide is COCCOc1ccc(C(C)NC(=O)c2cc(Br)c[nH]2)cc1OC.
What is the InChIKey of 4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is SYWHVTMEGURFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-11(20-17(21)14-9-13(18)10-19-14)12-4-5-15(16(8-12)23-3)24-7-6-22-2/h4-5,8-11,19H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 397.27 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55748639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).