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

CID 16412761
CID 16412761
CID 10704662
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CID 71994852
CID 71994852
CID 71995211
CID 71995211
CID 110875699
CID 110875699
CID 163058059
CID 163058059
CID 71788621
CID 71788621
CID 35021801
CID 35021801
CID 43394101
CID 43394101
CID 43411131
CID 43411131
CID 43411538
CID 43411538
CID 43640165
CID 43640165

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).