3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide

C24H30N4O3 — CID 10669933

IUPAC3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCOCC3)C2=O)c1
InChIInChI=1S/C24H30N4O3/c25-23(26)19-8-6-7-18(17-19)22-24(29)28(20-9-2-3-10-21(20)31-22)12-5-1-4-11-27-13-15-30-16-14-27/h2-3,6-10,17,22H,1,4-5,11-16H2,(H3,25,26)
InChIKeyHTSLTPZBBZPAAC-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.94
Rot. Bonds8

About 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide

3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (PubChem CID 10669933) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
PubChem CID10669933
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCOCC3)C2=O)c1
InChIInChI=1S/C24H30N4O3/c25-23(26)19-8-6-7-18(17-19)22-24(29)28(20-9-2-3-10-21(20)31-22)12-5-1-4-11-27-13-15-30-16-14-27/h2-3,6-10,17,22H,1,4-5,11-16H2,(H3,25,26)
InChIKeyHTSLTPZBBZPAAC-UHFFFAOYSA-N
XLogP2.94
TPSA91.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (CID 10669933) is 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCOCC3)C2=O)c1.
What is the InChIKey of 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The InChIKey is HTSLTPZBBZPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c25-23(26)19-8-6-7-18(17-19)22-24(29)28(20-9-2-3-10-21(20)31-22)12-5-1-4-11-27-13-15-30-16-14-27/h2-3,6-10,17,22H,1,4-5,11-16H2,(H3,25,26).
What are the key properties of 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide has a molecular weight of 422.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 10669933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).