(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate

C26H34N4O7 — CID 22877895

IUPAC(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(N)=O.COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C19H20N2O4.C7H14N2O3/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;1-7(2,3)12-6(11)9-4-5(8)10/h5-10H,21H2,1-4H3;4H2,1-3H3,(H2,8,10)(H,9,11)/b14-7-;
InChIKeyPMQBQVDHGPNDCC-KIUKIJHYSA-N
MW514.58 g/mol
LogP3.36
Rot. Bonds8

About (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate

(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate (PubChem CID 22877895) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate
PubChem CID22877895
Molecular FormulaC26H34N4O7
Molecular Weight514.58 g/mol
Exact Mass514.24
IUPAC Name(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(N)=O.COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C19H20N2O4.C7H14N2O3/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;1-7(2,3)12-6(11)9-4-5(8)10/h5-10H,21H2,1-4H3;4H2,1-3H3,(H2,8,10)(H,9,11)/b14-7-;
InChIKeyPMQBQVDHGPNDCC-KIUKIJHYSA-N
XLogP3.36
TPSA168.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 22877846
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride
CID 22877904
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-amino-4-methylpentanamide
CID 67567315
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide
CID 67567312
(2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride
CID 22877912
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide
CID 67567881
(2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 22877827
bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 173339102
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 67567556
2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
CID 69348706
(Z)-3-[4-(aminomethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174922115
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate?
The IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate (CID 22877895) is (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate.
What is the SMILES notation for (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate?
The canonical SMILES for (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate is CC(C)(C)OC(=O)NCC(N)=O.COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.
What is the InChIKey of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate?
The InChIKey is PMQBQVDHGPNDCC-KIUKIJHYSA-N. The full InChI is InChI=1S/C19H20N2O4.C7H14N2O3/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;1-7(2,3)12-6(11)9-4-5(8)10/h5-10H,21H2,1-4H3;4H2,1-3H3,(H2,8,10)(H,9,11)/b14-7-;.
What are the key properties of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate?
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate has a molecular weight of 514.58 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate is sourced from PubChem (CID 22877895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).