2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid

C14H20BrN3O3 — CID 107423972

IUPAC2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C14H20BrN3O3/c1-16(2)5-6-17(9-13(19)20)14(21)12-7-10(15)8-18(12)11-3-4-11/h7-8,11H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyCKJKJZDMESFRKO-UHFFFAOYSA-N
MW358.24 g/mol
LogP1.67
Rot. Bonds7

About 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107423972) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107423972
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C14H20BrN3O3/c1-16(2)5-6-17(9-13(19)20)14(21)12-7-10(15)8-18(12)11-3-4-11/h7-8,11H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyCKJKJZDMESFRKO-UHFFFAOYSA-N
XLogP1.67
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802782
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-cyclopropylamino]acetic acid
CID 54946058
4-bromo-1-cyclopropyl-N-ethyl-N-[2-(methylamino)-2-oxoethyl]pyrrole-2-carboxamide
CID 54877638
4-bromo-1-cyclopropyl-N-methyl-N-propylpyrrole-2-carboxamide
CID 43641522
4-bromo-1-cyclopropyl-N-ethyl-N-(2-ethylbutyl)pyrrole-2-carboxamide
CID 60955282
N-(3-aminopropyl)-4-bromo-1-cyclopropyl-N-methylpyrrole-2-carboxamide
CID 115318950
4-bromo-1-cyclopropyl-N-methyl-N-(4-methylcyclohexyl)pyrrole-2-carboxamide
CID 60955272
4-bromo-1-cyclopropyl-N-[2-(ethylamino)-2-oxoethyl]-N-methylpyrrole-2-carboxamide
CID 60954319
N-(2-amino-1-cyclopropylethyl)-4-bromo-1-cyclopropyl-N-methylpyrrole-2-carboxamide
CID 116652025
4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide
CID 54878068
4-bromo-1-cyclopropyl-N-(2-methoxyethyl)-N-propan-2-ylpyrrole-2-carboxamide
CID 82950994
4-bromo-1-cyclopropyl-N-methyl-N-(2-methyloxolan-3-yl)pyrrole-2-carboxamide
CID 82738456

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107423972) is 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)c1cc(Br)cn1C1CC1.
What is the InChIKey of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is CKJKJZDMESFRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-16(2)5-6-17(9-13(19)20)14(21)12-7-10(15)8-18(12)11-3-4-11/h7-8,11H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 358.24 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107423972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).