methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate

C30H32ClN3O5 — CID 51039720

IUPACmethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1N(C)C(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H32ClN3O5/c1-32(26-14-13-24(31)19-25(26)30(37)38-2)27(35)20-39-21-28(36)33-15-17-34(18-16-33)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,29H,15-18,20-21H2,1-2H3
InChIKeyUTZKSHJONFRSNN-UHFFFAOYSA-N
MW550.06 g/mol
LogP4.04
Rot. Bonds9

About methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate

methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate (PubChem CID 51039720) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate
PubChem CID51039720
Molecular FormulaC30H32ClN3O5
Molecular Weight550.06 g/mol
Exact Mass549.20
IUPAC Namemethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1N(C)C(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H32ClN3O5/c1-32(26-14-13-24(31)19-25(26)30(37)38-2)27(35)20-39-21-28(36)33-15-17-34(18-16-33)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,29H,15-18,20-21H2,1-2H3
InChIKeyUTZKSHJONFRSNN-UHFFFAOYSA-N
XLogP4.04
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate with MolForge

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Related Compounds

methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate
CID 51040804
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate
CID 67166165
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
4-benzhydryl-N-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 2956120
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 46100767

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate (CID 51039720) is methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1N(C)C(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate?
The InChIKey is UTZKSHJONFRSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c1-32(26-14-13-24(31)19-25(26)30(37)38-2)27(35)20-39-21-28(36)33-15-17-34(18-16-33)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,29H,15-18,20-21H2,1-2H3.
What are the key properties of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate?
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate has a molecular weight of 550.06 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate is sourced from PubChem (CID 51039720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).