(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide

C20H23N3O4 — CID 51931070

IUPAC(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCOc1cccc([C@@H](CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])N(C)C)c1
InChIInChI=1S/C20H23N3O4/c1-22(2)19(16-8-6-9-17(13-16)27-3)14-21-20(24)12-11-15-7-4-5-10-18(15)23(25)26/h4-13,19H,14H2,1-3H3,(H,21,24)/b12-11+/t19-/m1/s1
InChIKeyASPKQILFGHJOQT-TZZQJPOUSA-N
MW369.42 g/mol
LogP3.04
Rot. Bonds8

About (E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 51931070) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID51931070
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCOc1cccc([C@@H](CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])N(C)C)c1
InChIInChI=1S/C20H23N3O4/c1-22(2)19(16-8-6-9-17(13-16)27-3)14-21-20(24)12-11-15-7-4-5-10-18(15)23(25)26/h4-13,19H,14H2,1-3H3,(H,21,24)/b12-11+/t19-/m1/s1
InChIKeyASPKQILFGHJOQT-TZZQJPOUSA-N
XLogP3.04
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.04
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

N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 43019832
3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 55337279
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 45001537
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505
1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 9107766
(Z)-N-[(2S)-2-(diethylamino)-2-phenylethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 98439360
(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 43072507
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 46798301
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 45001589
(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 41080539

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide (CID 51931070) is (E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide is COc1cccc([C@@H](CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])N(C)C)c1.
What is the InChIKey of (E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is ASPKQILFGHJOQT-TZZQJPOUSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-22(2)19(16-8-6-9-17(13-16)27-3)14-21-20(24)12-11-15-7-4-5-10-18(15)23(25)26/h4-13,19H,14H2,1-3H3,(H,21,24)/b12-11+/t19-/m1/s1.
What are the key properties of (E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 369.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 51931070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).