[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate

C18H18N2O6 — CID 11222061

IUPAC[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(CO[N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H18N2O6/c1-24-16-9-5-13(11-17(16)25-2)6-10-18(21)19-15-7-3-14(4-8-15)12-26-20(22)23/h3-11H,12H2,1-2H3,(H,19,21)/b10-6+
InChIKeyZNAGOLVXSJXBRU-UXBLZVDNSA-N
MW358.35 g/mol
LogP3.06
Rot. Bonds8

About [4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate

[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate (PubChem CID 11222061) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
PubChem CID11222061
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(CO[N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H18N2O6/c1-24-16-9-5-13(11-17(16)25-2)6-10-18(21)19-15-7-3-14(4-8-15)12-26-20(22)23/h3-11H,12H2,1-2H3,(H,19,21)/b10-6+
InChIKeyZNAGOLVXSJXBRU-UXBLZVDNSA-N
XLogP3.06
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.06
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

[4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
CID 11484707
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 18081064
3-(3,4-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 1179409
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate?
The IUPAC name of [4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate (CID 11222061) is [4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate.
What is the SMILES notation for [4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate?
The canonical SMILES for [4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate is COc1ccc(/C=C/C(=O)Nc2ccc(CO[N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of [4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate?
The InChIKey is ZNAGOLVXSJXBRU-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-24-16-9-5-13(11-17(16)25-2)6-10-18(21)19-15-7-3-14(4-8-15)12-26-20(22)23/h3-11H,12H2,1-2H3,(H,19,21)/b10-6+.
What are the key properties of [4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate?
[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate has a molecular weight of 358.35 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate is sourced from PubChem (CID 11222061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).