(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride

C22H29ClN4O5 — CID 22877904

IUPAC(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride
SMILESCOc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.C[C@H](N)C(N)=O.Cl
InChIInChI=1S/C19H20N2O4.C3H8N2O.ClH/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;1-2(4)3(5)6;/h5-10H,21H2,1-4H3;2H,4H2,1H3,(H2,5,6);1H/b14-7-;;/t;2-;/m.0./s1
InChIKeyGGYLQTUHBYILPM-ZCWBHTNOSA-N
MW464.95 g/mol
LogP2.61
Rot. Bonds7

About (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride

(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride (PubChem CID 22877904) has the molecular formula C22H29ClN4O5 and a molecular weight of 464.95 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride
PubChem CID22877904
Molecular FormulaC22H29ClN4O5
Molecular Weight464.95 g/mol
Exact Mass464.18
IUPAC Name(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride
SMILESCOc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.C[C@H](N)C(N)=O.Cl
InChIInChI=1S/C19H20N2O4.C3H8N2O.ClH/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;1-2(4)3(5)6;/h5-10H,21H2,1-4H3;2H,4H2,1H3,(H2,5,6);1H/b14-7-;;/t;2-;/m.0./s1
InChIKeyGGYLQTUHBYILPM-ZCWBHTNOSA-N
XLogP2.61
TPSA155.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 52.61
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
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)-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
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
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
(Z)-3-[4-(aminomethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174922115

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride?
The IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride (CID 22877904) is (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride.
What is the SMILES notation for (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride?
The canonical SMILES for (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride is COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.C[C@H](N)C(N)=O.Cl.
What is the InChIKey of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride?
The InChIKey is GGYLQTUHBYILPM-ZCWBHTNOSA-N. The full InChI is InChI=1S/C19H20N2O4.C3H8N2O.ClH/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;1-2(4)3(5)6;/h5-10H,21H2,1-4H3;2H,4H2,1H3,(H2,5,6);1H/b14-7-;;/t;2-;/m.0./s1.
What are the key properties of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride?
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride has a molecular weight of 464.95 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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;(2S)-2-aminopropanamide;hydrochloride is sourced from PubChem (CID 22877904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).