4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one

C20H24N4O3 — CID 89298899

IUPAC4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESCOc1cc(N2CCNCC2)c2c(c1)N(Cc1cccc(N)c1)C(=O)CO2
InChIInChI=1S/C20H24N4O3/c1-26-16-10-17(23-7-5-22-6-8-23)20-18(11-16)24(19(25)13-27-20)12-14-3-2-4-15(21)9-14/h2-4,9-11,22H,5-8,12-13,21H2,1H3
InChIKeySVXSCNXDPYMYMQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.61
Rot. Bonds4

About 4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one

4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one (PubChem CID 89298899) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one
PubChem CID89298899
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESCOc1cc(N2CCNCC2)c2c(c1)N(Cc1cccc(N)c1)C(=O)CO2
InChIInChI=1S/C20H24N4O3/c1-26-16-10-17(23-7-5-22-6-8-23)20-18(11-16)24(19(25)13-27-20)12-14-3-2-4-15(21)9-14/h2-4,9-11,22H,5-8,12-13,21H2,1H3
InChIKeySVXSCNXDPYMYMQ-UHFFFAOYSA-N
XLogP1.61
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride
CID 141090256
1-benzyl-4-(3-methoxybenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one
CID 67715732
4-ethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
CID 82346278
1-[(3-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66063818
4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765675
1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one
CID 11256326
4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94761459
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
(2R)-4-benzyl-2-methyl-8-piperazin-1-yl-1,4-benzoxazin-3-one
CID 10382444
1-[(3-chlorophenyl)methyl]-5-piperazin-1-yl-3,4-dihydroquinazolin-2-one
CID 11428267
2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione
CID 103429560
4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
CID 39163443

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one (CID 89298899) is 4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one is COc1cc(N2CCNCC2)c2c(c1)N(Cc1cccc(N)c1)C(=O)CO2.
What is the InChIKey of 4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one?
The InChIKey is SVXSCNXDPYMYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-26-16-10-17(23-7-5-22-6-8-23)20-18(11-16)24(19(25)13-27-20)12-14-3-2-4-15(21)9-14/h2-4,9-11,22H,5-8,12-13,21H2,1H3.
What are the key properties of 4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one?
4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one has a molecular weight of 368.44 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methyl]-6-methoxy-8-piperazin-1-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 89298899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).