2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide

C21H30N4O3 — CID 91921620

IUPAC2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide
SMILESCOCCCn1c(C)cc(C(=O)N2CCCC(c3[nH]ccc3C(N)=O)C2)c1C
InChIInChI=1S/C21H30N4O3/c1-14-12-18(15(2)25(14)10-5-11-28-3)21(27)24-9-4-6-16(13-24)19-17(20(22)26)7-8-23-19/h7-8,12,16,23H,4-6,9-11,13H2,1-3H3,(H2,22,26)
InChIKeyUBHMQQOKWFJFQB-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.59
Rot. Bonds7

About 2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide

2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide (PubChem CID 91921620) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide
PubChem CID91921620
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide
SMILESCOCCCn1c(C)cc(C(=O)N2CCCC(c3[nH]ccc3C(N)=O)C2)c1C
InChIInChI=1S/C21H30N4O3/c1-14-12-18(15(2)25(14)10-5-11-28-3)21(27)24-9-4-6-16(13-24)19-17(20(22)26)7-8-23-19/h7-8,12,16,23H,4-6,9-11,13H2,1-3H3,(H2,22,26)
InChIKeyUBHMQQOKWFJFQB-UHFFFAOYSA-N
XLogP2.59
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide (CID 91921620) is 2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide is COCCCn1c(C)cc(C(=O)N2CCCC(c3[nH]ccc3C(N)=O)C2)c1C.
What is the InChIKey of 2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is UBHMQQOKWFJFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14-12-18(15(2)25(14)10-5-11-28-3)21(27)24-9-4-6-16(13-24)19-17(20(22)26)7-8-23-19/h7-8,12,16,23H,4-6,9-11,13H2,1-3H3,(H2,22,26).
What are the key properties of 2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide?
2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 91921620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).