tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate

C34H36N4O5 — CID 66819115

IUPACtert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cc(OCc3ccc(C#N)cc3)cc(OCc3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C34H36N4O5/c1-34(2,3)43-33(40)38-28-14-12-27(13-15-28)32(39)37-29-16-30(41-21-25-8-4-23(19-35)5-9-25)18-31(17-29)42-22-26-10-6-24(20-36)7-11-26/h4-11,16-18,27-28H,12-15,21-22H2,1-3H3,(H,37,39)(H,38,40)
InChIKeyUXPPKFYDNCBFRR-UHFFFAOYSA-N
MW580.69 g/mol
LogP6.61
Rot. Bonds9

About tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate

tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate (PubChem CID 66819115) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate
PubChem CID66819115
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Nametert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cc(OCc3ccc(C#N)cc3)cc(OCc3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C34H36N4O5/c1-34(2,3)43-33(40)38-28-14-12-27(13-15-28)32(39)37-29-16-30(41-21-25-8-4-23(19-35)5-9-25)18-31(17-29)42-22-26-10-6-24(20-36)7-11-26/h4-11,16-18,27-28H,12-15,21-22H2,1-3H3,(H,37,39)(H,38,40)
InChIKeyUXPPKFYDNCBFRR-UHFFFAOYSA-N
XLogP6.61
TPSA133.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate
CID 67606161
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CID 87166833
tert-butyl N-[4-[(6-cyanonaphthalen-2-yl)methoxy]phenyl]carbamate
CID 139833156
tert-butyl N-[1-[(4-cyanophenyl)methylcarbamoyl]piperidin-3-yl]carbamate
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CID 167473977
tert-butyl N-[3-(4-cyanophenoxy)-5-hydroxyphenyl]carbamate
CID 66818758
tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate
CID 66818961
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
tert-butyl N-[4-(tert-butylcarbamoyl)cyclohexyl]carbamate
CID 59316038
tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate (CID 66819115) is tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cc(OCc3ccc(C#N)cc3)cc(OCc3ccc(C#N)cc3)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate?
The InChIKey is UXPPKFYDNCBFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-34(2,3)43-33(40)38-28-14-12-27(13-15-28)32(39)37-29-16-30(41-21-25-8-4-23(19-35)5-9-25)18-31(17-29)42-22-26-10-6-24(20-36)7-11-26/h4-11,16-18,27-28H,12-15,21-22H2,1-3H3,(H,37,39)(H,38,40).
What are the key properties of tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 580.69 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 66819115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).