4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide

C15H25BrN2O2 — CID 106012274

IUPAC4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCCCCOC(C)C
InChIInChI=1S/C15H25BrN2O2/c1-4-8-18-11-13(16)10-14(18)15(19)17-7-5-6-9-20-12(2)3/h10-12H,4-9H2,1-3H3,(H,17,19)
InChIKeyCEECBOVNXQUIKY-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.60
Rot. Bonds9

About 4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide

4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide (PubChem CID 106012274) has the molecular formula C15H25BrN2O2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide
PubChem CID106012274
Molecular FormulaC15H25BrN2O2
Molecular Weight345.28 g/mol
Exact Mass344.11
IUPAC Name4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCCCCOC(C)C
InChIInChI=1S/C15H25BrN2O2/c1-4-8-18-11-13(16)10-14(18)15(19)17-7-5-6-9-20-12(2)3/h10-12H,4-9H2,1-3H3,(H,17,19)
InChIKeyCEECBOVNXQUIKY-UHFFFAOYSA-N
XLogP3.60
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
4-bromo-N-[3-(butan-2-ylamino)-3-oxopropyl]-1-propylpyrrole-2-carboxamide
CID 61022215
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid
CID 114144339
4-bromo-N-(3-imidazol-1-ylpropyl)-1-propylpyrrole-2-carboxamide
CID 43641423
4-bromo-N-(3-morpholin-4-ylpropyl)-1-propylpyrrole-2-carboxamide
CID 43641464
4-bromo-N-[3-(dimethylamino)-3-oxopropyl]-1-propylpyrrole-2-carboxamide
CID 54934711
4-amino-1-methyl-N-(4-propan-2-yloxybutyl)pyrrole-2-carboxamide
CID 106006234
4-bromo-N-(cyclopropylmethyl)-1-propylpyrrole-2-carboxamide
CID 43640684
4-bromo-N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66175814
4-bromo-1-propyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxamide
CID 79351058
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide (CID 106012274) is 4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)NCCCCOC(C)C.
What is the InChIKey of 4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide?
The InChIKey is CEECBOVNXQUIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O2/c1-4-8-18-11-13(16)10-14(18)15(19)17-7-5-6-9-20-12(2)3/h10-12H,4-9H2,1-3H3,(H,17,19).
What are the key properties of 4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide?
4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide has a molecular weight of 345.28 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 106012274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).