tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate

C30H39N3O4 — CID 170985373

IUPACtert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C30H39N3O4/c1-7-32(8-2)28(35)24-14-12-22(13-15-24)27(25-10-9-11-26(20-25)31-21(3)34)23-16-18-33(19-17-23)29(36)37-30(4,5)6/h9-15,20H,7-8,16-19H2,1-6H3,(H,31,34)
InChIKeyURWPZKHMAVZDGN-UHFFFAOYSA-N
MW505.66 g/mol
LogP5.96
Rot. Bonds6

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

tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 170985373) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
PubChem CID170985373
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Nametert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C30H39N3O4/c1-7-32(8-2)28(35)24-14-12-22(13-15-24)27(25-10-9-11-26(20-25)31-21(3)34)23-16-18-33(19-17-23)29(36)37-30(4,5)6/h9-15,20H,7-8,16-19H2,1-6H3,(H,31,34)
InChIKeyURWPZKHMAVZDGN-UHFFFAOYSA-N
XLogP5.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane
CID 142891843
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
tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 34197048
4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
CID 142922018
[3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid
CID 69478896
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
CID 69475946
N,N-diethyl-4-[(3-hydroxyphenyl)-(1-methoxypiperidin-4-ylidene)methyl]benzamide
CID 142966943
3-acetamido-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylbenzamide
CID 51172752
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27804161
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate (CID 170985373) is tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate is CCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is URWPZKHMAVZDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-7-32(8-2)28(35)24-14-12-22(13-15-24)27(25-10-9-11-26(20-25)31-21(3)34)23-16-18-33(19-17-23)29(36)37-30(4,5)6/h9-15,20H,7-8,16-19H2,1-6H3,(H,31,34).
What are the key properties of tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 170985373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).