4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide

C14H24BrN3O — CID 61249801

IUPAC4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCC(C(C)C)N(C)C
InChIInChI=1S/C14H24BrN3O/c1-6-18-9-11(15)7-12(18)14(19)16-8-13(10(2)3)17(4)5/h7,9-10,13H,6,8H2,1-5H3,(H,16,19)
InChIKeyHHOVUAOOXUBIQN-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.59
Rot. Bonds6

About 4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide

4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide (PubChem CID 61249801) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide
PubChem CID61249801
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCC(C(C)C)N(C)C
InChIInChI=1S/C14H24BrN3O/c1-6-18-9-11(15)7-12(18)14(19)16-8-13(10(2)3)17(4)5/h7,9-10,13H,6,8H2,1-5H3,(H,16,19)
InChIKeyHHOVUAOOXUBIQN-UHFFFAOYSA-N
XLogP2.59
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
4-bromo-1-ethyl-N-[(2R)-2-(ethylamino)propyl]pyrrole-2-carboxamide
CID 120654243
4-bromo-1-ethyl-N-(4-hydroxy-2-methylbutyl)pyrrole-2-carboxamide
CID 66106842
4-bromo-1-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]pyrrole-2-carboxamide
CID 103636124
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
N-(2-amino-2-phenylethyl)-4-bromo-1-ethylpyrrole-2-carboxamide;hydrochloride
CID 119527518
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide
CID 115604490
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
CID 103461921

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide (CID 61249801) is 4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCC(C(C)C)N(C)C.
What is the InChIKey of 4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide?
The InChIKey is HHOVUAOOXUBIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-6-18-9-11(15)7-12(18)14(19)16-8-13(10(2)3)17(4)5/h7,9-10,13H,6,8H2,1-5H3,(H,16,19).
What are the key properties of 4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide?
4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide has a molecular weight of 330.27 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 61249801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).