1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one

C25H31Cl3N4O3 — CID 134605304

IUPAC1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one
SMILESCOc1cc(Cl)c(-c2cc(Cl)ccc2Cl)cc1NCC(=O)N1CCN(C(=O)CCCN(C)C)CC1
InChIInChI=1S/C25H31Cl3N4O3/c1-30(2)8-4-5-24(33)31-9-11-32(12-10-31)25(34)16-29-22-14-19(21(28)15-23(22)35-3)18-13-17(26)6-7-20(18)27/h6-7,13-15,29H,4-5,8-12,16H2,1-3H3
InChIKeyJNNMGYKMXMOWIE-UHFFFAOYSA-N
MW541.91 g/mol
LogP4.75
Rot. Bonds9

About 1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one

1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one (PubChem CID 134605304) has the molecular formula C25H31Cl3N4O3 and a molecular weight of 541.91 g/mol. Its IUPAC name is 1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one
PubChem CID134605304
Molecular FormulaC25H31Cl3N4O3
Molecular Weight541.91 g/mol
Exact Mass540.15
IUPAC Name1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one
SMILESCOc1cc(Cl)c(-c2cc(Cl)ccc2Cl)cc1NCC(=O)N1CCN(C(=O)CCCN(C)C)CC1
InChIInChI=1S/C25H31Cl3N4O3/c1-30(2)8-4-5-24(33)31-9-11-32(12-10-31)25(34)16-29-22-14-19(21(28)15-23(22)35-3)18-13-17(26)6-7-20(18)27/h6-7,13-15,29H,4-5,8-12,16H2,1-3H3
InChIKeyJNNMGYKMXMOWIE-UHFFFAOYSA-N
XLogP4.75
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819730
1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one
CID 134599273
2-(4-chloro-3-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107621589
4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 60535261
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride
CID 120813930
2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28570686
4-[2-(5-chloro-2-methoxyanilino)acetyl]piperazin-2-one
CID 32895414
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 123875989
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
3-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
CID 159204080

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one?
The IUPAC name of 1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one (CID 134605304) is 1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one?
The canonical SMILES for 1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one is COc1cc(Cl)c(-c2cc(Cl)ccc2Cl)cc1NCC(=O)N1CCN(C(=O)CCCN(C)C)CC1.
What is the InChIKey of 1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one?
The InChIKey is JNNMGYKMXMOWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl3N4O3/c1-30(2)8-4-5-24(33)31-9-11-32(12-10-31)25(34)16-29-22-14-19(21(28)15-23(22)35-3)18-13-17(26)6-7-20(18)27/h6-7,13-15,29H,4-5,8-12,16H2,1-3H3.
What are the key properties of 1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one?
1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one has a molecular weight of 541.91 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 134605304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).