3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide

C25H34N4O5 — CID 67567312

IUPAC3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide
SMILESCC[C@@H](C)[C@@H](N)C(N)=O.COc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C19H20N2O4.C6H14N2O/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;1-3-4(2)5(7)6(8)9/h5-10H,21H2,1-4H3;4-5H,3,7H2,1-2H3,(H2,8,9)/t;4-,5-/m.1/s1
InChIKeyYBZANKCUIHUMBX-SWZUWFNISA-N
MW470.57 g/mol
LogP3.21
Rot. Bonds9

About 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide

3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide (PubChem CID 67567312) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide.

Molecular Properties

Compound Name3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide
PubChem CID67567312
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide
SMILESCC[C@@H](C)[C@@H](N)C(N)=O.COc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C19H20N2O4.C6H14N2O/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;1-3-4(2)5(7)6(8)9/h5-10H,21H2,1-4H3;4-5H,3,7H2,1-2H3,(H2,8,9)/t;4-,5-/m.1/s1
InChIKeyYBZANKCUIHUMBX-SWZUWFNISA-N
XLogP3.21
TPSA155.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride
CID 22877912
(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
(2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 22877846
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
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate
CID 22877895
2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
CID 69348706
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
(Z)-3-[4-(aminomethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174922115
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide?
The IUPAC name of 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide (CID 67567312) is 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide.
What is the SMILES notation for 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide?
The canonical SMILES for 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide is CC[C@@H](C)[C@@H](N)C(N)=O.COc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.
What is the InChIKey of 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide?
The InChIKey is YBZANKCUIHUMBX-SWZUWFNISA-N. The full InChI is InChI=1S/C19H20N2O4.C6H14N2O/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;1-3-4(2)5(7)6(8)9/h5-10H,21H2,1-4H3;4-5H,3,7H2,1-2H3,(H2,8,9)/t;4-,5-/m.1/s1.
What are the key properties of 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide?
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide has a molecular weight of 470.57 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide is sourced from PubChem (CID 67567312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).