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

C14H19Cl2N3O2 — CID 78833609

IUPAC4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCN1CCCCCC1=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C14H19Cl2N3O2/c15-10-9-11(18-13(10)16)14(21)17-6-4-8-19-7-3-1-2-5-12(19)20/h9,18H,1-8H2,(H,17,21)
InChIKeyLNESZCKBEPJWPP-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.84
Rot. Bonds5

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

4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide (PubChem CID 78833609) has the molecular formula C14H19Cl2N3O2 and a molecular weight of 332.23 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide
PubChem CID78833609
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.23 g/mol
Exact Mass331.09
IUPAC Name4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCN1CCCCCC1=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C14H19Cl2N3O2/c15-10-9-11(18-13(10)16)14(21)17-6-4-8-19-7-3-1-2-5-12(19)20/h9,18H,1-8H2,(H,17,21)
InChIKeyLNESZCKBEPJWPP-UHFFFAOYSA-N
XLogP2.84
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.84
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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Related Compounds

4,5-dichloro-N-(3-piperidin-1-ylpropyl)-1H-pyrrole-2-carboxamide
CID 78833399
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide
CID 154835150
N-[3-(2-oxoazepan-1-yl)propyl]piperidine-4-carboxamide
CID 119270399
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902
5,6-dichloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 60635904
2-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 30483231

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide (CID 78833609) is 4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide is O=C(NCCCN1CCCCCC1=O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is LNESZCKBEPJWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2/c15-10-9-11(18-13(10)16)14(21)17-6-4-8-19-7-3-1-2-5-12(19)20/h9,18H,1-8H2,(H,17,21).
What are the key properties of 4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide?
4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 332.23 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 78833609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).