4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide

C13H21BrN2O2 — CID 113468701

IUPAC4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)N(CC)CCCO
InChIInChI=1S/C13H21BrN2O2/c1-3-6-16-10-11(14)9-12(16)13(18)15(4-2)7-5-8-17/h9-10,17H,3-8H2,1-2H3
InChIKeyZWAPHFJCBHFKKH-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.51
Rot. Bonds7

About 4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide

4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide (PubChem CID 113468701) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
PubChem CID113468701
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)N(CC)CCCO
InChIInChI=1S/C13H21BrN2O2/c1-3-6-16-10-11(14)9-12(16)13(18)15(4-2)7-5-8-17/h9-10,17H,3-8H2,1-2H3
InChIKeyZWAPHFJCBHFKKH-UHFFFAOYSA-N
XLogP2.51
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N,N-bis(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 60955764
4-bromo-N,N-dibutyl-1-propylpyrrole-2-carboxamide
CID 43641393
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
4-bromo-N,N,1-triethylpyrrole-2-carboxamide
CID 43640587
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-1-propylpyrrole-2-carboxamide
CID 63525471
4-bromo-N-pentyl-N-propan-2-yl-1-propylpyrrole-2-carboxamide
CID 60956424
4-bromo-N-cyclopropyl-N,1-dipropylpyrrole-2-carboxamide
CID 43641514
4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 54878088
N-butyl-4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 61448259
methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate
CID 60954961
4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide
CID 63224601
3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55008364

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide (CID 113468701) is 4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)N(CC)CCCO.
What is the InChIKey of 4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide?
The InChIKey is ZWAPHFJCBHFKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-3-6-16-10-11(14)9-12(16)13(18)15(4-2)7-5-8-17/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide?
4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide has a molecular weight of 317.23 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 113468701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).