(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide

C17H24N2O3 — CID 5415778

IUPAC(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCC[C@H](C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H](C)CC
InChIInChI=1S/C17H24N2O3/c1-5-13(3)18(14(4)6-2)17(20)11-10-15-8-7-9-16(12-15)19(21)22/h7-14H,5-6H2,1-4H3/b11-10+/t13-,14-/m0/s1
InChIKeyPLZBCQGFQYMMPW-NKVPIJFCSA-N
MW304.39 g/mol
LogP4.03
Rot. Bonds7

About (E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 5415778) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID5415778
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCC[C@H](C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H](C)CC
InChIInChI=1S/C17H24N2O3/c1-5-13(3)18(14(4)6-2)17(20)11-10-15-8-7-9-16(12-15)19(21)22/h7-14H,5-6H2,1-4H3/b11-10+/t13-,14-/m0/s1
InChIKeyPLZBCQGFQYMMPW-NKVPIJFCSA-N
XLogP4.03
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
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

N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2268619
(E)-N-methyl-N-[(2-methylphenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34941873
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(Z)-N-benzyl-3-(3-nitrophenyl)-N-phenylprop-2-enamide
CID 92896876
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 76945959
N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54506594
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 5415778) is (E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide is CC[C@H](C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H](C)CC.
What is the InChIKey of (E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is PLZBCQGFQYMMPW-NKVPIJFCSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-5-13(3)18(14(4)6-2)17(20)11-10-15-8-7-9-16(12-15)19(21)22/h7-14H,5-6H2,1-4H3/b11-10+/t13-,14-/m0/s1.
What are the key properties of (E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 304.39 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5415778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).