4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide

C14H21BrN2O3 — CID 81130387

IUPAC4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C14H21BrN2O3/c1-2-5-17-9-11(15)8-12(17)13(18)16-10-14(19)3-6-20-7-4-14/h8-9,19H,2-7,10H2,1H3,(H,16,18)
InChIKeyYOFCPSZWBNIGRC-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.93
Rot. Bonds5

About 4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide

4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide (PubChem CID 81130387) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide
PubChem CID81130387
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C14H21BrN2O3/c1-2-5-17-9-11(15)8-12(17)13(18)16-10-14(19)3-6-20-7-4-14/h8-9,19H,2-7,10H2,1H3,(H,16,18)
InChIKeyYOFCPSZWBNIGRC-UHFFFAOYSA-N
XLogP1.93
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-propylpyrrole-2-carboxamide
CID 115360482
4-bromo-N-(oxan-4-ylmethyl)-1-propylpyrrole-2-carboxamide
CID 55226070
4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide
CID 114116420
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438522
4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide
CID 81134641
4-bromo-N-(3-morpholin-4-ylpropyl)-1-propylpyrrole-2-carboxamide
CID 43641464
4-bromo-1-ethyl-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]pyrrole-2-carboxamide
CID 65123856
4-bromo-1-propyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxamide
CID 79351058
4-bromo-N-(oxolan-3-ylmethyl)-1-propylpyrrole-2-carboxamide
CID 54932144
4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 79038769
4-bromo-N-(cyclopropylmethyl)-1-propylpyrrole-2-carboxamide
CID 43640684
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide (CID 81130387) is 4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)NCC1(O)CCOCC1.
What is the InChIKey of 4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide?
The InChIKey is YOFCPSZWBNIGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-2-5-17-9-11(15)8-12(17)13(18)16-10-14(19)3-6-20-7-4-14/h8-9,19H,2-7,10H2,1H3,(H,16,18).
What are the key properties of 4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide?
4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide has a molecular weight of 345.24 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 81130387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).