N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine

C28H32N4O2 — CID 144619513

IUPACN'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine
SMILES[H]/N=c1\ccc2c(-c3cccc(CN4CCOCC4)c3)c3ccc(N(C)CCNC)cc3oc-2c1
InChIInChI=1S/C28H32N4O2/c1-30-10-11-31(2)23-7-9-25-27(18-23)34-26-17-22(29)6-8-24(26)28(25)21-5-3-4-20(16-21)19-32-12-14-33-15-13-32/h3-9,16-18,29-30H,10-15,19H2,1-2H3/b29-22+
InChIKeyJPWWDAZZRKCYEQ-QUPMIFSKSA-N
MW456.59 g/mol
LogP4.17
Rot. Bonds7

About N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine

N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 144619513) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine
PubChem CID144619513
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine
SMILES[H]/N=c1\ccc2c(-c3cccc(CN4CCOCC4)c3)c3ccc(N(C)CCNC)cc3oc-2c1
InChIInChI=1S/C28H32N4O2/c1-30-10-11-31(2)23-7-9-25-27(18-23)34-26-17-22(29)6-8-24(26)28(25)21-5-3-4-20(16-21)19-32-12-14-33-15-13-32/h3-9,16-18,29-30H,10-15,19H2,1-2H3/b29-22+
InChIKeyJPWWDAZZRKCYEQ-QUPMIFSKSA-N
XLogP4.17
TPSA64.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine (CID 144619513) is N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine is [H]/N=c1\ccc2c(-c3cccc(CN4CCOCC4)c3)c3ccc(N(C)CCNC)cc3oc-2c1.
What is the InChIKey of N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is JPWWDAZZRKCYEQ-QUPMIFSKSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-30-10-11-31(2)23-7-9-25-27(18-23)34-26-17-22(29)6-8-24(26)28(25)21-5-3-4-20(16-21)19-32-12-14-33-15-13-32/h3-9,16-18,29-30H,10-15,19H2,1-2H3/b29-22+.
What are the key properties of N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine?
N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 456.59 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 144619513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).