4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide

C19H20ClN3O4 — CID 119800575

IUPAC4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H20ClN3O4/c1-26-17-10-14(21)13(20)9-12(17)19(25)22-7-4-8-23-15-5-2-3-6-16(15)27-11-18(23)24/h2-3,5-6,9-10H,4,7-8,11,21H2,1H3,(H,22,25)
InChIKeyKVRWBQCDUCBTNY-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.48
Rot. Bonds6

About 4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide

4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide (PubChem CID 119800575) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide
PubChem CID119800575
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H20ClN3O4/c1-26-17-10-14(21)13(20)9-12(17)19(25)22-7-4-8-23-15-5-2-3-6-16(15)27-11-18(23)24/h2-3,5-6,9-10H,4,7-8,11,21H2,1H3,(H,22,25)
InChIKeyKVRWBQCDUCBTNY-UHFFFAOYSA-N
XLogP2.48
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide (CID 119800575) is 4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NCCCN1C(=O)COc2ccccc21.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide?
The InChIKey is KVRWBQCDUCBTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-26-17-10-14(21)13(20)9-12(17)19(25)22-7-4-8-23-15-5-2-3-6-16(15)27-11-18(23)24/h2-3,5-6,9-10H,4,7-8,11,21H2,1H3,(H,22,25).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide has a molecular weight of 389.84 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide is sourced from PubChem (CID 119800575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).