tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane

C30H43N3O3 — CID 142891843

IUPACtert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane
SMILESCC.CCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(N)c2)cc1
InChIInChI=1S/C28H37N3O3.C2H6/c1-6-30(7-2)26(32)22-13-11-20(12-14-22)25(23-9-8-10-24(29)19-23)21-15-17-31(18-16-21)27(33)34-28(3,4)5;1-2/h8-14,19H,6-7,15-18,29H2,1-5H3;1-2H3
InChIKeyTXYXJTBNTQBXQN-UHFFFAOYSA-N
MW493.69 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane

tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane (PubChem CID 142891843) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane
PubChem CID142891843
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Nametert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane
SMILESCC.CCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(N)c2)cc1
InChIInChI=1S/C28H37N3O3.C2H6/c1-6-30(7-2)26(32)22-13-11-20(12-14-22)25(23-9-8-10-24(29)19-23)21-15-17-31(18-16-21)27(33)34-28(3,4)5;1-2/h8-14,19H,6-7,15-18,29H2,1-5H3;1-2H3
InChIKeyTXYXJTBNTQBXQN-UHFFFAOYSA-N
XLogP6.61
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 170985373
4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
CID 69475946
tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate
CID 11799351
tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 69461110
N,N-diethyl-4-[(3-hydroxyphenyl)-(1-methoxypiperidin-4-ylidene)methyl]benzamide
CID 142966943
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite
CID 142966945
tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 34197048
4-[(1-benzylpiperidin-4-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 10226133
[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane
CID 142891829
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
CID 10834544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane (CID 142891843) is tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane is CC.CCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(N)c2)cc1.
What is the InChIKey of tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane?
The InChIKey is TXYXJTBNTQBXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3.C2H6/c1-6-30(7-2)26(32)22-13-11-20(12-14-22)25(23-9-8-10-24(29)19-23)21-15-17-31(18-16-21)27(33)34-28(3,4)5;1-2/h8-14,19H,6-7,15-18,29H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane?
tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane has a molecular weight of 493.69 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 142891843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).