(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

C24H29N3O5 — CID 51727275

IUPAC(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCCN(CC)[C@H](CNC(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)Cc1ccccc1
InChIInChI=1S/C24H29N3O5/c1-3-26(4-2)22(12-18-8-6-5-7-9-18)15-25-23(28)11-10-19-13-21(27(29)30)14-20-16-31-17-32-24(19)20/h5-11,13-14,22H,3-4,12,15-17H2,1-2H3,(H,25,28)/b11-10+/t22-/m0/s1
InChIKeyBFAHEGXPSAPCCR-NEQMZLFVSA-N
MW439.51 g/mol
LogP3.54
Rot. Bonds10

About (E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (PubChem CID 51727275) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
PubChem CID51727275
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCCN(CC)[C@H](CNC(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)Cc1ccccc1
InChIInChI=1S/C24H29N3O5/c1-3-26(4-2)22(12-18-8-6-5-7-9-18)15-25-23(28)11-10-19-13-21(27(29)30)14-20-16-31-17-32-24(19)20/h5-11,13-14,22H,3-4,12,15-17H2,1-2H3,(H,25,28)/b11-10+/t22-/m0/s1
InChIKeyBFAHEGXPSAPCCR-NEQMZLFVSA-N
XLogP3.54
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide
CID 24563609
(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9069589
(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 26691350
(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24654823
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 8529568
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-phenylprop-2-enamide
CID 26687610
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 8530761
(E)-N-[(1R)-1-(4-methylphenyl)propyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091069
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide
CID 94820789
4-ethoxy-N'-[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]benzohydrazide
CID 9086485
(E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 18092998
(E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 17414769

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (CID 51727275) is (E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is CCN(CC)[C@H](CNC(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)Cc1ccccc1.
What is the InChIKey of (E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The InChIKey is BFAHEGXPSAPCCR-NEQMZLFVSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-3-26(4-2)22(12-18-8-6-5-7-9-18)15-25-23(28)11-10-19-13-21(27(29)30)14-20-16-31-17-32-24(19)20/h5-11,13-14,22H,3-4,12,15-17H2,1-2H3,(H,25,28)/b11-10+/t22-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide has a molecular weight of 439.51 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is sourced from PubChem (CID 51727275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).