ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate

C24H25N5O3 — CID 10646342

IUPACethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(/C=C2/CN(C(=O)OCC)C/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C24H25N5O3/c1-2-32-24(31)29-13-19(11-15-3-7-17(8-4-15)22(25)26)21(30)20(14-29)12-16-5-9-18(10-6-16)23(27)28/h3-12H,2,13-14H2,1H3,(H3,25,26)(H3,27,28)/b19-11-,20-12+
InChIKeyTWZIVIWYTGUGQA-UHWBUFEVSA-N
MW431.50 g/mol
LogP2.76
Rot. Bonds5

About ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate

ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate (PubChem CID 10646342) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
PubChem CID10646342
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Nameethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(/C=C2/CN(C(=O)OCC)C/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C24H25N5O3/c1-2-32-24(31)29-13-19(11-15-3-7-17(8-4-15)22(25)26)21(30)20(14-29)12-16-5-9-18(10-6-16)23(27)28/h3-12H,2,13-14H2,1H3,(H3,25,26)(H3,27,28)/b19-11-,20-12+
InChIKeyTWZIVIWYTGUGQA-UHWBUFEVSA-N
XLogP2.76
TPSA146.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide
CID 11796080
(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 10501283
tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162394825
ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate
CID 1283579
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098536
ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 57361077
(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one
CID 6478004
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
benzenecarboximidamide;propanoic acid
CID 159833627
ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate
CID 22975768

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The IUPAC name of ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate (CID 10646342) is ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate is [H]/N=C(\N)c1ccc(/C=C2/CN(C(=O)OCC)C/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1.
What is the InChIKey of ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The InChIKey is TWZIVIWYTGUGQA-UHWBUFEVSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-2-32-24(31)29-13-19(11-15-3-7-17(8-4-15)22(25)26)21(30)20(14-29)12-16-5-9-18(10-6-16)23(27)28/h3-12H,2,13-14H2,1H3,(H3,25,26)(H3,27,28)/b19-11-,20-12+.
What are the key properties of ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 10646342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).