(Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide

C21H17N3O3 — CID 92953064

IUPAC(Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)N[C@@H](c1ccccc1)c1ccccn1
InChIInChI=1S/C21H17N3O3/c25-20(14-11-16-9-12-18(13-10-16)24(26)27)23-21(17-6-2-1-3-7-17)19-8-4-5-15-22-19/h1-15,21H,(H,23,25)/b14-11-/t21-/m0/s1
InChIKeySKEDBCQIUIHGFY-SZRHCGQDSA-N
MW359.39 g/mol
LogP3.91
Rot. Bonds6

About (Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide

(Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide (PubChem CID 92953064) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide
PubChem CID92953064
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name(Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)N[C@@H](c1ccccc1)c1ccccn1
InChIInChI=1S/C21H17N3O3/c25-20(14-11-16-9-12-18(13-10-16)24(26)27)23-21(17-6-2-1-3-7-17)19-8-4-5-15-22-19/h1-15,21H,(H,23,25)/b14-11-/t21-/m0/s1
InChIKeySKEDBCQIUIHGFY-SZRHCGQDSA-N
XLogP3.91
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.91
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)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide
CID 78779317
(E)-3-(5-bromofuran-2-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide
CID 46797124
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55389512
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
3-(4-nitrophenyl)-N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 5244031
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide
CID 102603263
(E)-3-(4-nitrophenyl)-N-(5-nitro-2-pyridinyl)prop-2-enamide
CID 6085357
(E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide
CID 115344795
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
CID 114419006
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide (CID 92953064) is (Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide is O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N[C@@H](c1ccccc1)c1ccccn1.
What is the InChIKey of (Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide?
The InChIKey is SKEDBCQIUIHGFY-SZRHCGQDSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-20(14-11-16-9-12-18(13-10-16)24(26)27)23-21(17-6-2-1-3-7-17)19-8-4-5-15-22-19/h1-15,21H,(H,23,25)/b14-11-/t21-/m0/s1.
What are the key properties of (Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide?
(Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide has a molecular weight of 359.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 92953064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).