methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate

C19H19N3O5 — CID 133277107

IUPACmethyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(Nc2ccc(N(C)C(C)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-13(23)21(2)16-8-6-15(7-9-16)20-17-10-4-14(5-11-19(24)27-3)12-18(17)22(25)26/h4-12,20H,1-3H3/b11-5-
InChIKeyZCBYVEHALBVVGH-WZUFQYTHSA-N
MW369.38 g/mol
LogP3.51
Rot. Bonds6

About methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate

methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate (PubChem CID 133277107) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate
PubChem CID133277107
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namemethyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(Nc2ccc(N(C)C(C)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-13(23)21(2)16-8-6-15(7-9-16)20-17-10-4-14(5-11-19(24)27-3)12-18(17)22(25)26/h4-12,20H,1-3H3/b11-5-
InChIKeyZCBYVEHALBVVGH-WZUFQYTHSA-N
XLogP3.51
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[acetyl(methyl)amino]phenyl]prop-2-enoate
CID 132562862
methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate
CID 133389358
methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate
CID 133423198
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
CID 163463854
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95690016
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95278467
[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid
CID 21455151
methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate
CID 133399830

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate (CID 133277107) is methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C\c1ccc(Nc2ccc(N(C)C(C)=O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate?
The InChIKey is ZCBYVEHALBVVGH-WZUFQYTHSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-13(23)21(2)16-8-6-15(7-9-16)20-17-10-4-14(5-11-19(24)27-3)12-18(17)22(25)26/h4-12,20H,1-3H3/b11-5-.
What are the key properties of methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate?
methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate has a molecular weight of 369.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 133277107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).