tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate

C31H33N5O7 — CID 67606161

IUPACtert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cc(Oc3ccc(C#N)cc3)cc(Oc3ccc([N+](=O)[O-])c(N)c3)c2)CC1
InChIInChI=1S/C31H33N5O7/c1-31(2,3)43-30(38)35-21-8-6-20(7-9-21)29(37)34-22-14-25(41-23-10-4-19(18-32)5-11-23)16-26(15-22)42-24-12-13-28(36(39)40)27(33)17-24/h4-5,10-17,20-21H,6-9,33H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyAPZXLOVTMGCVBA-UHFFFAOYSA-N
MW587.63 g/mol
LogP6.66
Rot. Bonds8

About tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate

tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate (PubChem CID 67606161) has the molecular formula C31H33N5O7 and a molecular weight of 587.63 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate
PubChem CID67606161
Molecular FormulaC31H33N5O7
Molecular Weight587.63 g/mol
Exact Mass587.24
IUPAC Nametert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cc(Oc3ccc(C#N)cc3)cc(Oc3ccc([N+](=O)[O-])c(N)c3)c2)CC1
InChIInChI=1S/C31H33N5O7/c1-31(2,3)43-30(38)35-21-8-6-20(7-9-21)29(37)34-22-14-25(41-23-10-4-19(18-32)5-11-23)16-26(15-22)42-24-12-13-28(36(39)40)27(33)17-24/h4-5,10-17,20-21H,6-9,33H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyAPZXLOVTMGCVBA-UHFFFAOYSA-N
XLogP6.66
TPSA178.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate (CID 67606161) is tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cc(Oc3ccc(C#N)cc3)cc(Oc3ccc([N+](=O)[O-])c(N)c3)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate?
The InChIKey is APZXLOVTMGCVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7/c1-31(2,3)43-30(38)35-21-8-6-20(7-9-21)29(37)34-22-14-25(41-23-10-4-19(18-32)5-11-23)16-26(15-22)42-24-12-13-28(36(39)40)27(33)17-24/h4-5,10-17,20-21H,6-9,33H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 587.63 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 67606161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).