dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate

C24H29N3O5 — CID 135126765

IUPACdimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate
SMILESCOC(=O)C(=CNc1ccc(CN2CCN(c3ccc(OC)cc3)CC2)cc1)C(=O)OC
InChIInChI=1S/C24H29N3O5/c1-30-21-10-8-20(9-11-21)27-14-12-26(13-15-27)17-18-4-6-19(7-5-18)25-16-22(23(28)31-2)24(29)32-3/h4-11,16,25H,12-15,17H2,1-3H3
InChIKeyMLIBDQUUESRHAP-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.66
Rot. Bonds8

About dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate

dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate (PubChem CID 135126765) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate
PubChem CID135126765
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Namedimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate
SMILESCOC(=O)C(=CNc1ccc(CN2CCN(c3ccc(OC)cc3)CC2)cc1)C(=O)OC
InChIInChI=1S/C24H29N3O5/c1-30-21-10-8-20(9-11-21)27-14-12-26(13-15-27)17-18-4-6-19(7-5-18)25-16-22(23(28)31-2)24(29)32-3/h4-11,16,25H,12-15,17H2,1-3H3
InChIKeyMLIBDQUUESRHAP-UHFFFAOYSA-N
XLogP2.66
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158
dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate
CID 135127201
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43922370
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42858719
diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
CID 86628012

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate (CID 135126765) is dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate is COC(=O)C(=CNc1ccc(CN2CCN(c3ccc(OC)cc3)CC2)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate?
The InChIKey is MLIBDQUUESRHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-30-21-10-8-20(9-11-21)27-14-12-26(13-15-27)17-18-4-6-19(7-5-18)25-16-22(23(28)31-2)24(29)32-3/h4-11,16,25H,12-15,17H2,1-3H3.
What are the key properties of dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate?
dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate has a molecular weight of 439.51 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate is sourced from PubChem (CID 135126765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).