tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate

C25H33N3O4 — CID 69452252

IUPACtert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
SMILESCCOc1cccc(NC(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C25H33N3O4/c1-5-31-22-8-6-7-21(17-22)27-23(29)26-20-11-9-18(10-12-20)19-13-15-28(16-14-19)24(30)32-25(2,3)4/h6-12,17,19H,5,13-16H2,1-4H3,(H2,26,27,29)
InChIKeyYWQJSSIRFRGDQO-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.84
Rot. Bonds5

About tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate (PubChem CID 69452252) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
PubChem CID69452252
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
SMILESCCOc1cccc(NC(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C25H33N3O4/c1-5-31-22-8-6-7-21(17-22)27-23(29)26-20-11-9-18(10-12-20)19-13-15-28(16-14-19)24(30)32-25(2,3)4/h6-12,17,19H,5,13-16H2,1-4H3,(H2,26,27,29)
InChIKeyYWQJSSIRFRGDQO-UHFFFAOYSA-N
XLogP5.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
CID 69452897
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate
CID 22049236
tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
CID 144572137
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl (3R)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 175718295
tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 67238679
1-(3-ethoxyphenyl)-3-(4-ethylphenyl)urea
CID 11536518
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 67083057
2-(3-ethoxyanilino)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54826455
tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate
CID 143927612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate (CID 69452252) is tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate is CCOc1cccc(NC(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate?
The InChIKey is YWQJSSIRFRGDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-5-31-22-8-6-7-21(17-22)27-23(29)26-20-11-9-18(10-12-20)19-13-15-28(16-14-19)24(30)32-25(2,3)4/h6-12,17,19H,5,13-16H2,1-4H3,(H2,26,27,29).
What are the key properties of tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 69452252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).