N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide

C14H14BrClN2O2 — CID 47119098

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2cc(Cl)c[nH]2)cc1Br
InChIInChI=1S/C14H14BrClN2O2/c1-8(9-3-4-13(20-2)11(15)5-9)18-14(19)12-6-10(16)7-17-12/h3-8,17H,1-2H3,(H,18,19)
InChIKeyULUOEHIVZYICIT-UHFFFAOYSA-N
MW357.64 g/mol
LogP3.93
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide (PubChem CID 47119098) has the molecular formula C14H14BrClN2O2 and a molecular weight of 357.64 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
PubChem CID47119098
Molecular FormulaC14H14BrClN2O2
Molecular Weight357.64 g/mol
Exact Mass355.99
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2cc(Cl)c[nH]2)cc1Br
InChIInChI=1S/C14H14BrClN2O2/c1-8(9-3-4-13(20-2)11(15)5-9)18-14(19)12-6-10(16)7-17-12/h3-8,17H,1-2H3,(H,18,19)
InChIKeyULUOEHIVZYICIT-UHFFFAOYSA-N
XLogP3.93
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103763516
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855
4-bromo-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 55748639
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide
CID 60674615
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 18143595
5-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 60674614
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 40881028
4-acetyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 18118337
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide (CID 47119098) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide is COc1ccc(C(C)NC(=O)c2cc(Cl)c[nH]2)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide?
The InChIKey is ULUOEHIVZYICIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2/c1-8(9-3-4-13(20-2)11(15)5-9)18-14(19)12-6-10(16)7-17-12/h3-8,17H,1-2H3,(H,18,19).
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide has a molecular weight of 357.64 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 47119098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).