8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one

C24H30N2O3 — CID 173490472

IUPAC8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one
SMILESC=CC(=O)C=CCC(C)C(N)C(N)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C24H30N2O3/c1-5-20(27)8-6-7-17(2)23(25)24(26,18-9-13-21(28-3)14-10-18)19-11-15-22(29-4)16-12-19/h5-6,8-17,23H,1,7,25-26H2,2-4H3
InChIKeyFFQGCTHOXQKMOG-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.57
Rot. Bonds10

About 8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one

8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one (PubChem CID 173490472) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one.

Molecular Properties

Compound Name8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one
PubChem CID173490472
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one
SMILESC=CC(=O)C=CCC(C)C(N)C(N)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C24H30N2O3/c1-5-20(27)8-6-7-17(2)23(25)24(26,18-9-13-21(28-3)14-10-18)19-11-15-22(29-4)16-12-19/h5-6,8-17,23H,1,7,25-26H2,2-4H3
InChIKeyFFQGCTHOXQKMOG-UHFFFAOYSA-N
XLogP3.57
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-1,2-diamino-1-(4-methoxyphenyl)-3-methylbutyl]phenyl]methanol
CID 134068015
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
(2S)-1,1-bis(4-methoxyphenyl)propane-1,2-diamine
CID 58794752
(2R)-1,1-bis(4-methoxyphenyl)propane-1,2-diamine
CID 134991044
1,1-bis(4-methoxyphenyl)-4-methylpentane-1,2-diamine
CID 22486859
(2R)-1,1-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 161003813
4-methoxy-2-(4-methoxyphenyl)-3-methylbutan-2-amine
CID 115624966
2-amino-N-[2-(4-methoxyphenyl)-2-methylpropyl]-3-methylpentanamide
CID 119758287
(E)-5-(4-methoxyphenyl)pent-4-en-2-amine
CID 55254782
1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine
CID 22501160
(2R)-1-(4-methoxyphenyl)-2,3-dimethyl-1-(4-methylphenyl)butan-1-amine
CID 158522454
(3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one
CID 175753865

Frequently Asked Questions

What is the IUPAC name of 8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one?
The IUPAC name of 8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one (CID 173490472) is 8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one.
What is the SMILES notation for 8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one?
The canonical SMILES for 8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one is C=CC(=O)C=CCC(C)C(N)C(N)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one?
The InChIKey is FFQGCTHOXQKMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-5-20(27)8-6-7-17(2)23(25)24(26,18-9-13-21(28-3)14-10-18)19-11-15-22(29-4)16-12-19/h5-6,8-17,23H,1,7,25-26H2,2-4H3.
What are the key properties of 8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one?
8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one has a molecular weight of 394.52 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diamino-9,9-bis(4-methoxyphenyl)-7-methylnona-1,4-dien-3-one is sourced from PubChem (CID 173490472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).