methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate

C31H35N5O4 — CID 129127555

IUPACmethyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate
SMILESCOC(=O)c1ccc(/C(C)=C(/Nc2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)c2ccccc2)c(N=O)c1
InChIInChI=1S/C31H35N5O4/c1-22(27-15-10-24(31(38)40-4)20-28(27)33-39)30(23-8-6-5-7-9-23)32-25-11-13-26(14-12-25)35(3)29(37)21-36-18-16-34(2)17-19-36/h5-15,20,32H,16-19,21H2,1-4H3/b30-22+
InChIKeyFZIWMMKIQYGDTN-JBASAIQMSA-N
MW541.65 g/mol
LogP5.08
Rot. Bonds9

About methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate

methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate (PubChem CID 129127555) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate
PubChem CID129127555
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Namemethyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate
SMILESCOC(=O)c1ccc(/C(C)=C(/Nc2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)c2ccccc2)c(N=O)c1
InChIInChI=1S/C31H35N5O4/c1-22(27-15-10-24(31(38)40-4)20-28(27)33-39)30(23-8-6-5-7-9-23)32-25-11-13-26(14-12-25)35(3)29(37)21-36-18-16-34(2)17-19-36/h5-15,20,32H,16-19,21H2,1-4H3/b30-22+
InChIKeyFZIWMMKIQYGDTN-JBASAIQMSA-N
XLogP5.08
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(1-phenylethenylamino)phenyl]acetamide
CID 145030171
methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate
CID 129307380
ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate
CID 3797605
methyl (1Z)-1-[[4-[[2-[4-[2-[2-(2-azidoethoxy)ethoxy]ethyl]piperazin-1-yl]acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-3H-indene-5-carboxylate
CID 158371054
N-methyl-2-(4-methylpiperazin-1-yl)-N-(4-phenylsulfanylphenyl)acetamide
CID 12734396
methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate
CID 175409823
N-[4-[methoxy-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-4-phenylbenzamide
CID 90462307
N-methyl-N-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 70321883
methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 142421021
methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate
CID 147765305
phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137497929
methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 167120712

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate?
The IUPAC name of methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate (CID 129127555) is methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate.
What is the SMILES notation for methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate?
The canonical SMILES for methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate is COC(=O)c1ccc(/C(C)=C(/Nc2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)c2ccccc2)c(N=O)c1.
What is the InChIKey of methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate?
The InChIKey is FZIWMMKIQYGDTN-JBASAIQMSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-22(27-15-10-24(31(38)40-4)20-28(27)33-39)30(23-8-6-5-7-9-23)32-25-11-13-26(14-12-25)35(3)29(37)21-36-18-16-34(2)17-19-36/h5-15,20,32H,16-19,21H2,1-4H3/b30-22+.
What are the key properties of methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate?
methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate has a molecular weight of 541.65 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate is sourced from PubChem (CID 129127555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).