tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

C29H46N4O4 — CID 170737740

IUPACtert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCNC(=O)C(CCC=O)c1ccc(N2CCN(CCC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C29H46N4O4/c1-29(2,3)37-28(36)31-24-11-7-22(8-12-24)15-16-32-17-19-33(20-18-32)25-13-9-23(10-14-25)26(6-5-21-34)27(35)30-4/h9-10,13-14,21-22,24,26H,5-8,11-12,15-20H2,1-4H3,(H,30,35)(H,31,36)
InChIKeyLAMDFQWPVJGPMX-UHFFFAOYSA-N
MW514.71 g/mol
LogP4.09
Rot. Bonds10

About tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 170737740) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
PubChem CID170737740
Molecular FormulaC29H46N4O4
Molecular Weight514.71 g/mol
Exact Mass514.35
IUPAC Nametert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCNC(=O)C(CCC=O)c1ccc(N2CCN(CCC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C29H46N4O4/c1-29(2,3)37-28(36)31-24-11-7-22(8-12-24)15-16-32-17-19-33(20-18-32)25-13-9-23(10-14-25)26(6-5-21-34)27(35)30-4/h9-10,13-14,21-22,24,26H,5-8,11-12,15-20H2,1-4H3,(H,30,35)(H,31,36)
InChIKeyLAMDFQWPVJGPMX-UHFFFAOYSA-N
XLogP4.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 170737838
tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 57454169
tert-butyl N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]carbamate
CID 67125790
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
CID 164557408
tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 68902335
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[4-[2-[4-(2,5-dichlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 66627799
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 143388346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate (CID 170737740) is tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate is CNC(=O)C(CCC=O)c1ccc(N2CCN(CCC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is LAMDFQWPVJGPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O4/c1-29(2,3)37-28(36)31-24-11-7-22(8-12-24)15-16-32-17-19-33(20-18-32)25-13-9-23(10-14-25)26(6-5-21-34)27(35)30-4/h9-10,13-14,21-22,24,26H,5-8,11-12,15-20H2,1-4H3,(H,30,35)(H,31,36).
What are the key properties of tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 514.71 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 170737740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).