4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide

C14H23BrN2O — CID 54913924

IUPAC4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)CCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C14H23BrN2O/c1-10(2)6-5-7-16-14(18)13-8-12(15)9-17(13)11(3)4/h8-11H,5-7H2,1-4H3,(H,16,18)
InChIKeyDNFXWIVJEKWGRF-UHFFFAOYSA-N
MW315.26 g/mol
LogP4.00
Rot. Bonds6

About 4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 54913924) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is 4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID54913924
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC Name4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)CCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C14H23BrN2O/c1-10(2)6-5-7-16-14(18)13-8-12(15)9-17(13)11(3)4/h8-11H,5-7H2,1-4H3,(H,16,18)
InChIKeyDNFXWIVJEKWGRF-UHFFFAOYSA-N
XLogP4.00
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 43640199
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
4-bromo-1-propan-2-yl-N-(3-sulfamoylpropyl)pyrrole-2-carboxamide
CID 61132628
4-bromo-1-propan-2-yl-N-(3-propoxypropyl)pyrrole-2-carboxamide
CID 82943572
N-(4-methylpentyl)-1-propan-2-yl-4-sulfamoylpyrrole-2-carboxamide
CID 114612342
4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 104593748
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
CID 83203517
4-bromo-N-(2-butoxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61175688
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78895723
4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 103706867
4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115866879

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide (CID 54913924) is 4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide is CC(C)CCCNC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is DNFXWIVJEKWGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-10(2)6-5-7-16-14(18)13-8-12(15)9-17(13)11(3)4/h8-11H,5-7H2,1-4H3,(H,16,18).
What are the key properties of 4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 315.26 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 54913924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).