[4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate

C23H27N3O7 — CID 150918073

IUPAC[4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(NC(=O)CN2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C23H27N3O7/c1-30-19-9-4-16(14-20(19)31-2)22(28)26-12-10-25(11-13-26)15-21(27)24-17-5-7-18(8-6-17)33-23(29)32-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,27)
InChIKeyLDKWNXBNQWBRIP-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.25
Rot. Bonds7

About [4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate

[4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate (PubChem CID 150918073) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is [4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate
PubChem CID150918073
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name[4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(NC(=O)CN2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C23H27N3O7/c1-30-19-9-4-16(14-20(19)31-2)22(28)26-12-10-25(11-13-26)15-21(27)24-17-5-7-18(8-6-17)33-23(29)32-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,27)
InChIKeyLDKWNXBNQWBRIP-UHFFFAOYSA-N
XLogP2.25
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]piperazin-1-yl]-N-phenylacetamide
CID 46493465
2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 60512130
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 55544316
2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 31151577
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18140436
N-(3-chloro-4-methoxyphenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 60514235
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride
CID 23323553
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
N-(3,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130053
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
1-(3,4-dimethoxyphenyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110368800

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate?
The IUPAC name of [4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate (CID 150918073) is [4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate.
What is the SMILES notation for [4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate?
The canonical SMILES for [4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate is COC(=O)Oc1ccc(NC(=O)CN2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of [4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate?
The InChIKey is LDKWNXBNQWBRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-30-19-9-4-16(14-20(19)31-2)22(28)26-12-10-25(11-13-26)15-21(27)24-17-5-7-18(8-6-17)33-23(29)32-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,27).
What are the key properties of [4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate?
[4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate has a molecular weight of 457.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate is sourced from PubChem (CID 150918073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).