(E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

C23H27N3O4 — CID 86954977

IUPAC(E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C2C(CNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CCCN2C)cc1
InChIInChI=1S/C23H27N3O4/c1-25-15-3-4-19(23(25)18-8-12-21(30-2)13-9-18)16-24-22(27)14-7-17-5-10-20(11-6-17)26(28)29/h5-14,19,23H,3-4,15-16H2,1-2H3,(H,24,27)/b14-7+
InChIKeyJXCYCZSHJZGXQQ-VGOFMYFVSA-N
MW409.49 g/mol
LogP3.82
Rot. Bonds7

About (E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 86954977) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID86954977
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C2C(CNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CCCN2C)cc1
InChIInChI=1S/C23H27N3O4/c1-25-15-3-4-19(23(25)18-8-12-21(30-2)13-9-18)16-24-22(27)14-7-17-5-10-20(11-6-17)26(28)29/h5-14,19,23H,3-4,15-16H2,1-2H3,(H,24,27)/b14-7+
InChIKeyJXCYCZSHJZGXQQ-VGOFMYFVSA-N
XLogP3.82
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.82
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-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 86955076
N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]piperidine-4-carboxamide
CID 124687962
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031
3-(4-fluorophenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]propanamide
CID 86954890
N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4204093
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methylsulfinylbenzamide
CID 86958503
2-(5-methoxy-1H-indol-3-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]acetamide
CID 86954997
4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide
CID 86958515
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylsulfanylpyridine-4-carboxamide
CID 86954874
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 86954987
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111814515
methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 67158408

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 86954977) is (E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(C2C(CNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CCCN2C)cc1.
What is the InChIKey of (E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is JXCYCZSHJZGXQQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-25-15-3-4-19(23(25)18-8-12-21(30-2)13-9-18)16-24-22(27)14-7-17-5-10-20(11-6-17)26(28)29/h5-14,19,23H,3-4,15-16H2,1-2H3,(H,24,27)/b14-7+.
What are the key properties of (E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 86954977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).