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

C20H20BrN3O3 — CID 55932540

IUPAC4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(C(C)NC(=O)c2cc(Br)c[nH]2)ccc1OCc1ccncc1
InChIInChI=1S/C20H20BrN3O3/c1-13(24-20(25)17-10-16(21)11-23-17)15-3-4-18(19(9-15)26-2)27-12-14-5-7-22-8-6-14/h3-11,13,23H,12H2,1-2H3,(H,24,25)
InChIKeyXEPPBIUVNGUGJM-UHFFFAOYSA-N
MW430.30 g/mol
LogP4.25
Rot. Bonds7

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

4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 55932540) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID55932540
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(C(C)NC(=O)c2cc(Br)c[nH]2)ccc1OCc1ccncc1
InChIInChI=1S/C20H20BrN3O3/c1-13(24-20(25)17-10-16(21)11-23-17)15-3-4-18(19(9-15)26-2)27-12-14-5-7-22-8-6-14/h3-11,13,23H,12H2,1-2H3,(H,24,25)
InChIKeyXEPPBIUVNGUGJM-UHFFFAOYSA-N
XLogP4.25
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 55748639
2-iodo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]benzamide
CID 55808073
5-chloro-2-methoxy-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]benzamide
CID 55807881
(Z)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methylpent-2-enamide
CID 51123778
4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide
CID 39641079
1-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119852194
2-(3-methoxyphenyl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]acetamide
CID 55806619
2-(4-fluorophenyl)sulfanyl-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]acetamide
CID 55807913
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119852198
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 55807945
(1R)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 30110379

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide (CID 55932540) is 4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide is COc1cc(C(C)NC(=O)c2cc(Br)c[nH]2)ccc1OCc1ccncc1.
What is the InChIKey of 4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is XEPPBIUVNGUGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-13(24-20(25)17-10-16(21)11-23-17)15-3-4-18(19(9-15)26-2)27-12-14-5-7-22-8-6-14/h3-11,13,23H,12H2,1-2H3,(H,24,25).
What are the key properties of 4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 430.30 g/mol, XLogP of 4.25, 7 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-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55932540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).