4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

C19H26BrN3O2 — CID 78885113

IUPAC4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCOc1cccc(C(CNC(=O)c2cc(Br)cn2C(C)C)N(C)C)c1
InChIInChI=1S/C19H26BrN3O2/c1-13(2)23-12-15(20)10-17(23)19(24)21-11-18(22(3)4)14-7-6-8-16(9-14)25-5/h6-10,12-13,18H,11H2,1-5H3,(H,21,24)
InChIKeyQYNFPKOHQVTFKP-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.87
Rot. Bonds7

About 4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 78885113) has the molecular formula C19H26BrN3O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID78885113
Molecular FormulaC19H26BrN3O2
Molecular Weight408.34 g/mol
Exact Mass407.12
IUPAC Name4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCOc1cccc(C(CNC(=O)c2cc(Br)cn2C(C)C)N(C)C)c1
InChIInChI=1S/C19H26BrN3O2/c1-13(2)23-12-15(20)10-17(23)19(24)21-11-18(22(3)4)14-7-6-8-16(9-14)25-5/h6-10,12-13,18H,11H2,1-5H3,(H,21,24)
InChIKeyQYNFPKOHQVTFKP-UHFFFAOYSA-N
XLogP3.87
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 8795965
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
5-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 51150957
3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
CID 119254949
(2R)-2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 54991399
2-bromo-5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 78849646
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 45001535
2-(4-bromophenoxy)-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 8796210
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79203822
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008766
2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 119830994
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-hydroxynaphthalene-2-carboxamide
CID 55337121

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 78885113) is 4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is COc1cccc(C(CNC(=O)c2cc(Br)cn2C(C)C)N(C)C)c1.
What is the InChIKey of 4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is QYNFPKOHQVTFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2/c1-13(2)23-12-15(20)10-17(23)19(24)21-11-18(22(3)4)14-7-6-8-16(9-14)25-5/h6-10,12-13,18H,11H2,1-5H3,(H,21,24).
What are the key properties of 4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 78885113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).