(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C19H20N2O5 — CID 26442165

IUPAC(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N2O5/c1-13(17-12-16(25-2)9-10-18(17)26-3)20-19(22)11-6-14-4-7-15(8-5-14)21(23)24/h4-13H,1-3H3,(H,20,22)/b11-6+/t13-/m0/s1
InChIKeyWTVPWXGRRCCQFJ-VKUYVZBCSA-N
MW356.38 g/mol
LogP3.50
Rot. Bonds7

About (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 26442165) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID26442165
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N2O5/c1-13(17-12-16(25-2)9-10-18(17)26-3)20-19(22)11-6-14-4-7-15(8-5-14)21(23)24/h4-13H,1-3H3,(H,20,22)/b11-6+/t13-/m0/s1
InChIKeyWTVPWXGRRCCQFJ-VKUYVZBCSA-N
XLogP3.50
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 133186119
(E)-3-(3-chlorophenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9476999
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9477731
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9291000
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 55397486
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55943979
(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
(2R)-2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-N-(4-nitrophenyl)propanamide
CID 26642114
(E)-3-(2,5-dimethoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 51144624
(E)-3-(2,4-dimethoxyphenyl)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9262378
N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76861901

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 26442165) is (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(OC)c([C@H](C)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is WTVPWXGRRCCQFJ-VKUYVZBCSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13(17-12-16(25-2)9-10-18(17)26-3)20-19(22)11-6-14-4-7-15(8-5-14)21(23)24/h4-13H,1-3H3,(H,20,22)/b11-6+/t13-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 356.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26442165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).