4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide

C15H25BrN2O — CID 55222608

IUPAC4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
SMILESCCCCCC(C)NC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C15H25BrN2O/c1-5-6-7-8-12(4)17-15(19)14-9-13(16)10-18(14)11(2)3/h9-12H,5-8H2,1-4H3,(H,17,19)
InChIKeyBADUXNMKLMSDMT-UHFFFAOYSA-N
MW329.28 g/mol
LogP4.53
Rot. Bonds7

About 4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 55222608) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is 4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID55222608
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
SMILESCCCCCC(C)NC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C15H25BrN2O/c1-5-6-7-8-12(4)17-15(19)14-9-13(16)10-18(14)11(2)3/h9-12H,5-8H2,1-4H3,(H,17,19)
InChIKeyBADUXNMKLMSDMT-UHFFFAOYSA-N
XLogP4.53
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.53
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

5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid
CID 82855293
4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115674273
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-propan-2-ylpyrrole-2-carboxamide;hydrochloride
CID 120508068
4-bromo-1-ethyl-N-hexan-2-ylpyrrole-2-carboxamide
CID 62199870
4-bromo-N-(1-piperidin-1-ylpropan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 60954918
4-bromo-N-(2-butoxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61175688
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
N-(1-amino-3-methylbutan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 65191182
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43640119
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63529150
N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63888921
4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 43640199

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide (CID 55222608) is 4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide is CCCCCC(C)NC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is BADUXNMKLMSDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-5-6-7-8-12(4)17-15(19)14-9-13(16)10-18(14)11(2)3/h9-12H,5-8H2,1-4H3,(H,17,19).
What are the key properties of 4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 329.28 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 55222608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).