N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide

C21H28BrN3O2 — CID 44546913

IUPACN-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCN1CCCC(COc2ccc(CCNC(=O)c3cccn3C)cc2Br)C1
InChIInChI=1S/C21H28BrN3O2/c1-24-11-3-5-17(14-24)15-27-20-8-7-16(13-18(20)22)9-10-23-21(26)19-6-4-12-25(19)2/h4,6-8,12-13,17H,3,5,9-11,14-15H2,1-2H3,(H,23,26)
InChIKeyKQZMWZKPXWBEHF-UHFFFAOYSA-N
MW434.38 g/mol
LogP3.48
Rot. Bonds7

About N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide

N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 44546913) has the molecular formula C21H28BrN3O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID44546913
Molecular FormulaC21H28BrN3O2
Molecular Weight434.38 g/mol
Exact Mass433.14
IUPAC NameN-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCN1CCCC(COc2ccc(CCNC(=O)c3cccn3C)cc2Br)C1
InChIInChI=1S/C21H28BrN3O2/c1-24-11-3-5-17(14-24)15-27-20-8-7-16(13-18(20)22)9-10-23-21(26)19-6-4-12-25(19)2/h4,6-8,12-13,17H,3,5,9-11,14-15H2,1-2H3,(H,23,26)
InChIKeyKQZMWZKPXWBEHF-UHFFFAOYSA-N
XLogP3.48
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dispyrin
CID 16215415
N-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-pyrrolecarboxamide
CID 24820011
4-(4-oxopyrrolo[1,2-a]quinoxalin-5(4H)-yl)-N-({4-[(propan-2-yl)oxy]phenyl}methyl)butanamide
CID 16018214
Pyridine-2-carboxylic acid [3-(4-isopropoxy-benzoylamino)-propyl]-amide
CID 2985370
2-(4-methylphenoxy)-N-[2-(2-pyridylcarbonylamino)ethyl]acetamide
CID 2990967
N-(3-bromo-4-(2-(pyrrolidin-1-yl)ethoxy)phenethyl)-1-methyl-1H-pyrrole-2-carboxamide
CID 44546762
N-(3-bromo-4-(2-(pyrrolidin-1-yl)ethoxy)phenethyl)-1H-pyrrole-2-carboxamide
CID 44546915
N-(3-bromo-4-(2-(pyrrolidin-1-yl)ethoxy)phenethyl)-6-(trifluoromethyl)picolinamide
CID 44548785
N-(3-bromo-4-(2-(pyrrolidin-1-yl)ethoxy)phenethyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 44549088
4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 134152967
4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide
CID 141456067
N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 1489228

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide (CID 44546913) is N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide is CN1CCCC(COc2ccc(CCNC(=O)c3cccn3C)cc2Br)C1.
What is the InChIKey of N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is KQZMWZKPXWBEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O2/c1-24-11-3-5-17(14-24)15-27-20-8-7-16(13-18(20)22)9-10-23-21(26)19-6-4-12-25(19)2/h4,6-8,12-13,17H,3,5,9-11,14-15H2,1-2H3,(H,23,26).
What are the key properties of N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 434.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 44546913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).