4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide

C15H18BrN3O2 — CID 114902124

IUPAC4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide
SMILESCCCNC(=O)C1COCCN1c1cc(Br)ccc1C#N
InChIInChI=1S/C15H18BrN3O2/c1-2-5-18-15(20)14-10-21-7-6-19(14)13-8-12(16)4-3-11(13)9-17/h3-4,8,14H,2,5-7,10H2,1H3,(H,18,20)
InChIKeyJIDDSFZIXSULKC-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.05
Rot. Bonds4

About 4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide

4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide (PubChem CID 114902124) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide
PubChem CID114902124
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide
SMILESCCCNC(=O)C1COCCN1c1cc(Br)ccc1C#N
InChIInChI=1S/C15H18BrN3O2/c1-2-5-18-15(20)14-10-21-7-6-19(14)13-8-12(16)4-3-11(13)9-17/h3-4,8,14H,2,5-7,10H2,1H3,(H,18,20)
InChIKeyJIDDSFZIXSULKC-UHFFFAOYSA-N
XLogP2.05
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide?
The IUPAC name of 4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide (CID 114902124) is 4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide?
The canonical SMILES for 4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide is CCCNC(=O)C1COCCN1c1cc(Br)ccc1C#N.
What is the InChIKey of 4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide?
The InChIKey is JIDDSFZIXSULKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-5-18-15(20)14-10-21-7-6-19(14)13-8-12(16)4-3-11(13)9-17/h3-4,8,14H,2,5-7,10H2,1H3,(H,18,20).
What are the key properties of 4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide?
4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide has a molecular weight of 352.23 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide is sourced from PubChem (CID 114902124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).