1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione

C24H29N3O4 — CID 56567469

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(CN2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-30-20-8-6-19(7-9-20)18-25-12-14-26(15-13-25)23(28)10-11-24(29)27-16-17-31-22-5-3-2-4-21(22)27/h2-9H,10-18H2,1H3
InChIKeyOABOVORRPAEBHY-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.55
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 56567469) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
PubChem CID56567469
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(CN2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-30-20-8-6-19(7-9-20)18-25-12-14-26(15-13-25)23(28)10-11-24(29)27-16-17-31-22-5-3-2-4-21(22)27/h2-9H,10-18H2,1H3
InChIKeyOABOVORRPAEBHY-UHFFFAOYSA-N
XLogP2.55
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56562177
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56563412
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56562821
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110712924
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one
CID 110398877
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
N-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 9077292
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56582322

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione (CID 56567469) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione is COc1ccc(CN2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is OABOVORRPAEBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-30-20-8-6-19(7-9-20)18-25-12-14-26(15-13-25)23(28)10-11-24(29)27-16-17-31-22-5-3-2-4-21(22)27/h2-9H,10-18H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 423.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 56567469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).