(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one

C22H21N3O5 — CID 2304584

IUPAC(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H21N3O5/c1-2-9-23-14-18(10-16-5-3-7-20(12-16)24(27)28)22(26)19(15-23)11-17-6-4-8-21(13-17)25(29)30/h3-8,10-13H,2,9,14-15H2,1H3/b18-10-,19-11+
InChIKeyBYMKRWHYWQDRHG-OMYAATJGSA-N
MW407.43 g/mol
LogP4.26
Rot. Bonds6

About (3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one

(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 2304584) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID2304584
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H21N3O5/c1-2-9-23-14-18(10-16-5-3-7-20(12-16)24(27)28)22(26)19(15-23)11-17-6-4-8-21(13-17)25(29)30/h3-8,10-13H,2,9,14-15H2,1H3/b18-10-,19-11+
InChIKeyBYMKRWHYWQDRHG-OMYAATJGSA-N
XLogP4.26
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'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

Vlx-1570
CID 71523377
b-AP15
CID 5351435
(3E,5E)-3,5-bis(4-nitrobenzylidene)piperidin-4-one
CID 5469266
2-(N-Pyrrolidinyl)-3''-nitropropiophenone
CID 45141809
1,4-Pentadien-3-one, 1,5-bis(m-nitrophenyl)-
CID 6436750
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372
1-[2-(3-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10338172
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371459
1-((3-Nitrophenyl)methyl)-4-(phenylmethyl)piperidine
CID 1377160
(3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one
CID 2407344
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one
CID 161066316

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one (CID 2304584) is (3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one is CCCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of (3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is BYMKRWHYWQDRHG-OMYAATJGSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-2-9-23-14-18(10-16-5-3-7-20(12-16)24(27)28)22(26)19(15-23)11-17-6-4-8-21(13-17)25(29)30/h3-8,10-13H,2,9,14-15H2,1H3/b18-10-,19-11+.
What are the key properties of (3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one?
(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 407.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 2304584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).