4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide

C14H21Br2N3O — CID 2766275

IUPAC4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C14H21Br2N3O/c1-10-5-2-3-7-19(10)8-4-6-17-14(20)12-9-11(15)13(16)18-12/h9-10,18H,2-8H2,1H3,(H,17,20)
InChIKeyCKODBFUOXJVMPX-UHFFFAOYSA-N
MW407.15 g/mol
LogP3.53
Rot. Bonds5

About 4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide

4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide (PubChem CID 2766275) has the molecular formula C14H21Br2N3O and a molecular weight of 407.15 g/mol. Its IUPAC name is 4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide
PubChem CID2766275
Molecular FormulaC14H21Br2N3O
Molecular Weight407.15 g/mol
Exact Mass405.01
IUPAC Name4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C14H21Br2N3O/c1-10-5-2-3-7-19(10)8-4-6-17-14(20)12-9-11(15)13(16)18-12/h9-10,18H,2-8H2,1H3,(H,17,20)
InChIKeyCKODBFUOXJVMPX-UHFFFAOYSA-N
XLogP3.53
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide (CID 2766275) is 4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide is CC1CCCCN1CCCNC(=O)c1cc(Br)c(Br)[nH]1.
What is the InChIKey of 4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is CKODBFUOXJVMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2N3O/c1-10-5-2-3-7-19(10)8-4-6-17-14(20)12-9-11(15)13(16)18-12/h9-10,18H,2-8H2,1H3,(H,17,20).
What are the key properties of 4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide?
4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 407.15 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 2766275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).