(E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide

C20H22N2O4 — CID 100701224

IUPAC(E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C20H22N2O4/c1-4-18(16-8-11-19(26-3)14(2)13-16)21-20(23)12-7-15-5-9-17(10-6-15)22(24)25/h5-13,18H,4H2,1-3H3,(H,21,23)/b12-7+/t18-/m0/s1
InChIKeyCVMRSJUFQWAOOI-NUCSPZLJSA-N
MW354.41 g/mol
LogP4.19
Rot. Bonds7

About (E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 100701224) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID100701224
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C20H22N2O4/c1-4-18(16-8-11-19(26-3)14(2)13-16)21-20(23)12-7-15-5-9-17(10-6-15)22(24)25/h5-13,18H,4H2,1-3H3,(H,21,23)/b12-7+/t18-/m0/s1
InChIKeyCVMRSJUFQWAOOI-NUCSPZLJSA-N
XLogP4.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-methylphenyl)propyl]-3-phenylprop-2-enamide
CID 133158369
(E)-3-(4-tert-butylphenyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]prop-2-enamide
CID 133209856
(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276
(E)-N-[1-(4-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17328319
(E)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 99996750
(E)-N-[1-(4-methoxy-3-methylphenyl)propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 133161398
(E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide
CID 99996485
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
(E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 133186119
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26442165
(E)-N-[1-(4-methylphenyl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55338673
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852521

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide (CID 100701224) is (E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide is CC[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(C)c1.
What is the InChIKey of (E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is CVMRSJUFQWAOOI-NUCSPZLJSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-18(16-8-11-19(26-3)14(2)13-16)21-20(23)12-7-15-5-9-17(10-6-15)22(24)25/h5-13,18H,4H2,1-3H3,(H,21,23)/b12-7+/t18-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 354.41 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 100701224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).