tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate

C24H30BrN3O4 — CID 139466484

IUPACtert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C2CN(C(=O)OC(C)(C)C)CCC2NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H30BrN3O4/c1-24(2,3)32-23(30)28-14-13-21(20(15-28)16-5-11-19(31-4)12-6-16)27-22(29)26-18-9-7-17(25)8-10-18/h5-12,20-21H,13-15H2,1-4H3,(H2,26,27,29)
InChIKeySDGDZQUOSYXFEK-UHFFFAOYSA-N
MW504.43 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate

tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 139466484) has the molecular formula C24H30BrN3O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
PubChem CID139466484
Molecular FormulaC24H30BrN3O4
Molecular Weight504.43 g/mol
Exact Mass503.14
IUPAC Nametert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C2CN(C(=O)OC(C)(C)C)CCC2NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H30BrN3O4/c1-24(2,3)32-23(30)28-14-13-21(20(15-28)16-5-11-19(31-4)12-6-16)27-22(29)26-18-9-7-17(25)8-10-18/h5-12,20-21H,13-15H2,1-4H3,(H2,26,27,29)
InChIKeySDGDZQUOSYXFEK-UHFFFAOYSA-N
XLogP5.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139476004
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 87317641
1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea
CID 139475898
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea
CID 139475853
tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 70999265
1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139466768
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
1-(4-chlorophenyl)-3-[1-(2,2-difluoropropanoyl)-4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate (CID 139466484) is tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate is COc1ccc(C2CN(C(=O)OC(C)(C)C)CCC2NC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is SDGDZQUOSYXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4/c1-24(2,3)32-23(30)28-14-13-21(20(15-28)16-5-11-19(31-4)12-6-16)27-22(29)26-18-9-7-17(25)8-10-18/h5-12,20-21H,13-15H2,1-4H3,(H2,26,27,29).
What are the key properties of tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 504.43 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 139466484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).