N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide

C19H26BrN3O2 — CID 44546761

IUPACN-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCOc1ccc(CCNC(=O)c2cccn2C)cc1Br
InChIInChI=1S/C19H26BrN3O2/c1-22(2)11-5-13-25-18-8-7-15(14-16(18)20)9-10-21-19(24)17-6-4-12-23(17)3/h4,6-8,12,14H,5,9-11,13H2,1-3H3,(H,21,24)
InChIKeyQITHZBODGRJJHI-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.09
Rot. Bonds9

About N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide

N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 44546761) has the molecular formula C19H26BrN3O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID44546761
Molecular FormulaC19H26BrN3O2
Molecular Weight408.34 g/mol
Exact Mass407.12
IUPAC NameN-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCOc1ccc(CCNC(=O)c2cccn2C)cc1Br
InChIInChI=1S/C19H26BrN3O2/c1-22(2)11-5-13-25-18-8-7-15(14-16(18)20)9-10-21-19(24)17-6-4-12-23(17)3/h4,6-8,12,14H,5,9-11,13H2,1-3H3,(H,21,24)
InChIKeyQITHZBODGRJJHI-UHFFFAOYSA-N
XLogP3.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-bromo-4-(2-pyrrol-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 69094619
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 114524795
3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine
CID 129280904
N-[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 102468386
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
ethane;1-methyl-N-propylpyrrole-2-carboxamide
CID 143101069
2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20987479
4-(2-bromo-4-ethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 19201982
2-(2-bromo-4-propylphenoxy)-N-(2-phenylethyl)acetamide
CID 19201978
4-bromo-N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide
CID 45272172
4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide
CID 44548944

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide (CID 44546761) is N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide is CN(C)CCCOc1ccc(CCNC(=O)c2cccn2C)cc1Br.
What is the InChIKey of N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is QITHZBODGRJJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2/c1-22(2)11-5-13-25-18-8-7-15(14-16(18)20)9-10-21-19(24)17-6-4-12-23(17)3/h4,6-8,12,14H,5,9-11,13H2,1-3H3,(H,21,24).
What are the key properties of N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 3.09, 9 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-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 44546761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).