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

C19H20N2O3 — CID 2268619

IUPAC(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCC[C@H](C)c1ccc(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O3/c1-3-14(2)16-8-10-17(11-9-16)20-19(22)12-7-15-5-4-6-18(13-15)21(23)24/h4-14H,3H2,1-2H3,(H,20,22)/b12-7-/t14-/m0/s1
InChIKeyCYQOVYKDKPGLST-VDBIKXPHSA-N
MW324.38 g/mol
LogP4.76
Rot. Bonds6

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

(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 2268619) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID2268619
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCC[C@H](C)c1ccc(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O3/c1-3-14(2)16-8-10-17(11-9-16)20-19(22)12-7-15-5-4-6-18(13-15)21(23)24/h4-14H,3H2,1-2H3,(H,20,22)/b12-7-/t14-/m0/s1
InChIKeyCYQOVYKDKPGLST-VDBIKXPHSA-N
XLogP4.76
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6123206
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(E)-N-[4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7719725
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 2268619) is (Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is CC[C@H](C)c1ccc(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is CYQOVYKDKPGLST-VDBIKXPHSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-14(2)16-8-10-17(11-9-16)20-19(22)12-7-15-5-4-6-18(13-15)21(23)24/h4-14H,3H2,1-2H3,(H,20,22)/b12-7-/t14-/m0/s1.
What are the key properties of (Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 324.38 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2268619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).