[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C21H22N2O7 — CID 9291000

IUPAC[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H22N2O7/c1-14(18-12-17(28-2)8-9-19(18)29-3)22-20(24)13-30-21(25)10-7-15-5-4-6-16(11-15)23(26)27/h4-12,14H,13H2,1-3H3,(H,22,24)/b10-7+/t14-/m0/s1
InChIKeyNPYWCWJHYYMYHO-RNVIBTMRSA-N
MW414.41 g/mol
LogP3.05
Rot. Bonds9

About [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 9291000) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID9291000
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H22N2O7/c1-14(18-12-17(28-2)8-9-19(18)29-3)22-20(24)13-30-21(25)10-7-15-5-4-6-16(11-15)23(26)27/h4-12,14H,13H2,1-3H3,(H,22,24)/b10-7+/t14-/m0/s1
InChIKeyNPYWCWJHYYMYHO-RNVIBTMRSA-N
XLogP3.05
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 55397486
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26442165
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760854
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290989
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8517547
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46607218
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604891
[2-(3-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2348328
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7542809
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665583
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133202570
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8640953

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 9291000) is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is COc1ccc(OC)c([C@H](C)NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is NPYWCWJHYYMYHO-RNVIBTMRSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-14(18-12-17(28-2)8-9-19(18)29-3)22-20(24)13-30-21(25)10-7-15-5-4-6-16(11-15)23(26)27/h4-12,14H,13H2,1-3H3,(H,22,24)/b10-7+/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 414.41 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 9291000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).