4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

C13H22BrN3O2 — CID 104593748

IUPAC4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(O)CNCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H22BrN3O2/c1-9(2)17-8-11(14)6-12(17)13(19)16-5-4-15-7-10(3)18/h6,8-10,15,18H,4-5,7H2,1-3H3,(H,16,19)
InChIKeyGEKNQCUGVNYPJJ-UHFFFAOYSA-N
MW332.24 g/mol
LogP1.53
Rot. Bonds7

About 4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 104593748) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID104593748
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Name4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(O)CNCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H22BrN3O2/c1-9(2)17-8-11(14)6-12(17)13(19)16-5-4-15-7-10(3)18/h6,8-10,15,18H,4-5,7H2,1-3H3,(H,16,19)
InChIKeyGEKNQCUGVNYPJJ-UHFFFAOYSA-N
XLogP1.53
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Bromo-1H-pyrrol-2-yl)(piperidin-1-yl)methanone
CID 2766365
N-cyclohexyl-1-methylpyrrole-2-carboxamide
CID 24978957
4-Bromo-1H-pyrrole-2-carboxamide
CID 15346823
4-bromo-N-methyl-1H-pyrrole-2-carboxamide
CID 2766364
(4-bromo-1-methyl-1H-pyrrol-2-yl)(4-methylpiperazino)methanone
CID 16412761
Mukanadin C
CID 10704662
6,7-dibromo-4-hydroxy-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
CID 10902963
N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 135512537
N-cycloheptyl-1-methylpyrrole-2-carboxamide
CID 2533538
[Methyl-(1H-pyrrole-2-carbonyl)-amino]-acetic acid
CID 10583571
N-[2-(2-bromoanilino)-2-oxoethyl]-N,1-dimethyl-2-pyrrolecarboxamide
CID 24979961
Jiangrine E
CID 118722356

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 104593748) is 4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is CC(O)CNCCNC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is GEKNQCUGVNYPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-9(2)17-8-11(14)6-12(17)13(19)16-5-4-15-7-10(3)18/h6,8-10,15,18H,4-5,7H2,1-3H3,(H,16,19).
What are the key properties of 4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 332.24 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 104593748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).