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

C30H33ClN4O4 — CID 51040804

IUPACmethyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)CN(C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33ClN4O4/c1-33(20-27(36)32-26-14-13-24(31)19-25(26)30(38)39-2)21-28(37)34-15-17-35(18-16-34)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,(H,32,36)
InChIKeyRKTIIRRJBSDXIQ-UHFFFAOYSA-N
MW549.07 g/mol
LogP3.93
Rot. Bonds9

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

methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate (PubChem CID 51040804) has the molecular formula C30H33ClN4O4 and a molecular weight of 549.07 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate
PubChem CID51040804
Molecular FormulaC30H33ClN4O4
Molecular Weight549.07 g/mol
Exact Mass548.22
IUPAC Namemethyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)CN(C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33ClN4O4/c1-33(20-27(36)32-26-14-13-24(31)19-25(26)30(38)39-2)21-28(37)34-15-17-35(18-16-34)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,(H,32,36)
InChIKeyRKTIIRRJBSDXIQ-UHFFFAOYSA-N
XLogP3.93
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.07
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 51040154
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate
CID 51039720
2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid
CID 67165287
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate
CID 67166165
2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid
CID 25174278
4-benzhydryl-N-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 2956120
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate
CID 9038050
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
N-(5-chloro-2-methylphenyl)-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetamide
CID 8711369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate (CID 51040804) is methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NC(=O)CN(C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate?
The InChIKey is RKTIIRRJBSDXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c1-33(20-27(36)32-26-14-13-24(31)19-25(26)30(38)39-2)21-28(37)34-15-17-35(18-16-34)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,(H,32,36).
What are the key properties of methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate?
methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate has a molecular weight of 549.07 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 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-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate is sourced from PubChem (CID 51040804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).