9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine

C23H22N2O3 — CID 23845251

IUPAC9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine
SMILES[H]/N=c1\ccc2c(-c3ccc(OC)c(OC)c3)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C23H22N2O3/c1-25(2)16-7-9-18-21(13-16)28-20-12-15(24)6-8-17(20)23(18)14-5-10-19(26-3)22(11-14)27-4/h5-13,24H,1-4H3/b24-15+
InChIKeyZMNRGJCHGFGDKH-BUVRLJJBSA-N
MW374.44 g/mol
LogP4.77
Rot. Bonds4

About 9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine

9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine (PubChem CID 23845251) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine
PubChem CID23845251
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine
SMILES[H]/N=c1\ccc2c(-c3ccc(OC)c(OC)c3)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C23H22N2O3/c1-25(2)16-7-9-18-21(13-16)28-20-12-15(24)6-8-17(20)23(18)14-5-10-19(26-3)22(11-14)27-4/h5-13,24H,1-4H3/b24-15+
InChIKeyZMNRGJCHGFGDKH-BUVRLJJBSA-N
XLogP4.77
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine (CID 23845251) is 9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine is [H]/N=c1\ccc2c(-c3ccc(OC)c(OC)c3)c3ccc(N(C)C)cc3oc-2c1.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine?
The InChIKey is ZMNRGJCHGFGDKH-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-25(2)16-7-9-18-21(13-16)28-20-12-15(24)6-8-17(20)23(18)14-5-10-19(26-3)22(11-14)27-4/h5-13,24H,1-4H3/b24-15+.
What are the key properties of 9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine?
9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine has a molecular weight of 374.44 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine is sourced from PubChem (CID 23845251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).