3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide

C25H35N5O5 — CID 67567881

IUPAC3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide
SMILESCOc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.NCCCC[C@H](N)C(N)=O
InChIInChI=1S/C19H20N2O4.C6H15N3O/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;7-4-2-1-3-5(8)6(9)10/h5-10H,21H2,1-4H3;5H,1-4,7-8H2,(H2,9,10)/t;5-/m.0/s1
InChIKeyCNUYKHBHMDMFLG-ZSCHJXSPSA-N
MW485.59 g/mol
LogP2.30
Rot. Bonds11

About 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide

3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide (PubChem CID 67567881) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide.

Molecular Properties

Compound Name3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide
PubChem CID67567881
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Name3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide
SMILESCOc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.NCCCC[C@H](N)C(N)=O
InChIInChI=1S/C19H20N2O4.C6H15N3O/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;7-4-2-1-3-5(8)6(9)10/h5-10H,21H2,1-4H3;5H,1-4,7-8H2,(H2,9,10)/t;5-/m.0/s1
InChIKeyCNUYKHBHMDMFLG-ZSCHJXSPSA-N
XLogP2.30
TPSA181.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

(2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 22877827
(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-amino-4-methylpentanamide
CID 67567315
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride
CID 22877904
(2R)-2,6-diaminohexanamide;2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 67567560
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
(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
(Z)-3-[4-(aminomethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174922115
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide?
The IUPAC name of 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide (CID 67567881) is 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide.
What is the SMILES notation for 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide?
The canonical SMILES for 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide is COc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.NCCCC[C@H](N)C(N)=O.
What is the InChIKey of 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide?
The InChIKey is CNUYKHBHMDMFLG-ZSCHJXSPSA-N. The full InChI is InChI=1S/C19H20N2O4.C6H15N3O/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;7-4-2-1-3-5(8)6(9)10/h5-10H,21H2,1-4H3;5H,1-4,7-8H2,(H2,9,10)/t;5-/m.0/s1.
What are the key properties of 3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide?
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide has a molecular weight of 485.59 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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;(2S)-2,6-diaminohexanamide is sourced from PubChem (CID 67567881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).