tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate

C30H40N2O3 — CID 56977204

IUPACtert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate
SMILESCN(C(=O)CC=Cc1ccccc1)C1CCC(c2ccc(CNCC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C30H40N2O3/c1-30(2,3)35-29(34)22-31-21-24-13-15-25(16-14-24)26-17-19-27(20-18-26)32(4)28(33)12-8-11-23-9-6-5-7-10-23/h5-11,13-16,26-27,31H,12,17-22H2,1-4H3
InChIKeyNUXDGWIDRAKMME-UHFFFAOYSA-N
MW476.66 g/mol
LogP5.71
Rot. Bonds9

About tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate

tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate (PubChem CID 56977204) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate
PubChem CID56977204
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Nametert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate
SMILESCN(C(=O)CC=Cc1ccccc1)C1CCC(c2ccc(CNCC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C30H40N2O3/c1-30(2,3)35-29(34)22-31-21-24-13-15-25(16-14-24)26-17-19-27(20-18-26)32(4)28(33)12-8-11-23-9-6-5-7-10-23/h5-11,13-16,26-27,31H,12,17-22H2,1-4H3
InChIKeyNUXDGWIDRAKMME-UHFFFAOYSA-N
XLogP5.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate (CID 56977204) is tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate is CN(C(=O)CC=Cc1ccccc1)C1CCC(c2ccc(CNCC(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate?
The InChIKey is NUXDGWIDRAKMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-30(2,3)35-29(34)22-31-21-24-13-15-25(16-14-24)26-17-19-27(20-18-26)32(4)28(33)12-8-11-23-9-6-5-7-10-23/h5-11,13-16,26-27,31H,12,17-22H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate?
tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate has a molecular weight of 476.66 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate is sourced from PubChem (CID 56977204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).