tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate

C25H37N3O5 — CID 54470774

IUPACtert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)CC1CCC(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C25H37N3O5/c1-25(2,3)33-24(31)28-15-13-27(14-16-28)21-11-9-20(10-12-21)26-23(30)19-7-5-18(6-8-19)17-22(29)32-4/h9-12,18-19H,5-8,13-17H2,1-4H3,(H,26,30)
InChIKeyXIEWYFIPOTUQGX-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 54470774) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID54470774
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nametert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)CC1CCC(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C25H37N3O5/c1-25(2,3)33-24(31)28-15-13-27(14-16-28)21-11-9-20(10-12-21)26-23(30)19-7-5-18(6-8-19)17-22(29)32-4/h9-12,18-19H,5-8,13-17H2,1-4H3,(H,26,30)
InChIKeyXIEWYFIPOTUQGX-UHFFFAOYSA-N
XLogP4.05
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-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

acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate
CID 70287063
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69450157
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]cyclopentanecarboxamide
CID 42663766
tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 36570789
ethyl 4-[(4-pyrrolidin-1-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 41491893
tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69451467
tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 158081768
tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate
CID 54364739
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate (CID 54470774) is tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate is COC(=O)CC1CCC(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is XIEWYFIPOTUQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-25(2,3)33-24(31)28-15-13-27(14-16-28)21-11-9-20(10-12-21)26-23(30)19-7-5-18(6-8-19)17-22(29)32-4/h9-12,18-19H,5-8,13-17H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 54470774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).