tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate

C25H29N3O6 — CID 69202427

IUPACtert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(OC)cc(/C(=C\C#N)c2ccc(OC)c(N(C(=O)CN)C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C25H29N3O6/c1-25(2,3)34-24(30)28(23(29)15-27)21-13-16(7-8-22(21)33-6)20(9-10-26)17-11-18(31-4)14-19(12-17)32-5/h7-9,11-14H,15,27H2,1-6H3/b20-9-
InChIKeyZYJCFSHCOUCBDE-UKWGHVSLSA-N
MW467.52 g/mol
LogP3.89
Rot. Bonds7

About tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate

tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate (PubChem CID 69202427) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate
PubChem CID69202427
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Nametert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(OC)cc(/C(=C\C#N)c2ccc(OC)c(N(C(=O)CN)C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C25H29N3O6/c1-25(2,3)34-24(30)28(23(29)15-27)21-13-16(7-8-22(21)33-6)20(9-10-26)17-11-18(31-4)14-19(12-17)32-5/h7-9,11-14H,15,27H2,1-6H3/b20-9-
InChIKeyZYJCFSHCOUCBDE-UKWGHVSLSA-N
XLogP3.89
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate with MolForge

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Related Compounds

(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 69202478
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid
CID 174860351
3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate
CID 11502933
1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene
CID 58607138
3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 54490093
(Z)-3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 69204300
(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile
CID 143199000
(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane
CID 143198999
(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 143199007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate (CID 69202427) is tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate is COc1cc(OC)cc(/C(=C\C#N)c2ccc(OC)c(N(C(=O)CN)C(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate?
The InChIKey is ZYJCFSHCOUCBDE-UKWGHVSLSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-25(2,3)34-24(30)28(23(29)15-27)21-13-16(7-8-22(21)33-6)20(9-10-26)17-11-18(31-4)14-19(12-17)32-5/h7-9,11-14H,15,27H2,1-6H3/b20-9-.
What are the key properties of tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate?
tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate has a molecular weight of 467.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 69202427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).