(2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate

C27H27Cl2N3O4 — CID 89219554

IUPAC(2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(CC(=O)Nc2ccc(N3CCN(C(=O)Oc4c(Cl)ccc(C)c4Cl)CC3)cc2)cc1
InChIInChI=1S/C27H27Cl2N3O4/c1-18-3-12-23(28)26(25(18)29)36-27(34)32-15-13-31(14-16-32)21-8-6-20(7-9-21)30-24(33)17-19-4-10-22(35-2)11-5-19/h3-12H,13-17H2,1-2H3,(H,30,33)
InChIKeyQYCVVBVAQBDJAS-UHFFFAOYSA-N
MW528.44 g/mol
LogP5.81
Rot. Bonds6

About (2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate

(2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 89219554) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is (2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID89219554
Molecular FormulaC27H27Cl2N3O4
Molecular Weight528.44 g/mol
Exact Mass527.14
IUPAC Name(2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(CC(=O)Nc2ccc(N3CCN(C(=O)Oc4c(Cl)ccc(C)c4Cl)CC3)cc2)cc1
InChIInChI=1S/C27H27Cl2N3O4/c1-18-3-12-23(28)26(25(18)29)36-27(34)32-15-13-31(14-16-32)21-8-6-20(7-9-21)30-24(33)17-19-4-10-22(35-2)11-5-19/h3-12H,13-17H2,1-2H3,(H,30,33)
InChIKeyQYCVVBVAQBDJAS-UHFFFAOYSA-N
XLogP5.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 44548711
4-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113113244
N-[4-[4-[2-amino-2-(2-chlorophenyl)acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 58258441
ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate
CID 42768638
N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]pentanamide
CID 4558492
N-(2,6-dichloro-3-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 2655408
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337
N-[4-[4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 42167607
2-(4-methoxyphenyl)-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 42768607
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593005
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996020

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of (2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate (CID 89219554) is (2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for (2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate is COc1ccc(CC(=O)Nc2ccc(N3CCN(C(=O)Oc4c(Cl)ccc(C)c4Cl)CC3)cc2)cc1.
What is the InChIKey of (2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is QYCVVBVAQBDJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-18-3-12-23(28)26(25(18)29)36-27(34)32-15-13-31(14-16-32)21-8-6-20(7-9-21)30-24(33)17-19-4-10-22(35-2)11-5-19/h3-12H,13-17H2,1-2H3,(H,30,33).
What are the key properties of (2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate?
(2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 528.44 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 89219554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).