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

C31H38N4O2 — CID 23787805

IUPACN'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine
SMILES[H]/N=c1\ccc2c(-c3cccc(CN4CCOCC4)c3)c3ccc(N(CC)CCCN(C)C)cc3oc-2c1
InChIInChI=1S/C31H38N4O2/c1-4-35(14-6-13-33(2)3)26-10-12-28-30(21-26)37-29-20-25(32)9-11-27(29)31(28)24-8-5-7-23(19-24)22-34-15-17-36-18-16-34/h5,7-12,19-21,32H,4,6,13-18,22H2,1-3H3/b32-25+
InChIKeyXZUJRLSRMQVBOV-WGPBWIAQSA-N
MW498.67 g/mol
LogP5.29
Rot. Bonds9

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

N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 23787805) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine
PubChem CID23787805
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC NameN'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine
SMILES[H]/N=c1\ccc2c(-c3cccc(CN4CCOCC4)c3)c3ccc(N(CC)CCCN(C)C)cc3oc-2c1
InChIInChI=1S/C31H38N4O2/c1-4-35(14-6-13-33(2)3)26-10-12-28-30(21-26)37-29-20-25(32)9-11-27(29)31(28)24-8-5-7-23(19-24)22-34-15-17-36-18-16-34/h5,7-12,19-21,32H,4,6,13-18,22H2,1-3H3/b32-25+
InChIKeyXZUJRLSRMQVBOV-WGPBWIAQSA-N
XLogP5.29
TPSA55.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine
CID 23758736
N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 144619513
N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine
CID 23758759
6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine
CID 89416018
[6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium
CID 122385776
N,N-dimethyl-3-(morpholin-4-ylmethyl)aniline
CID 58543772
9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine
CID 23758704
9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine
CID 23758006
3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate
CID 163704919
9-(4-fluoro-3-methylphenyl)-6-iminoxanthen-3-amine
CID 23757997
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731
N,N-dimethyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 170866061

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine (CID 23787805) is N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine is [H]/N=c1\ccc2c(-c3cccc(CN4CCOCC4)c3)c3ccc(N(CC)CCCN(C)C)cc3oc-2c1.
What is the InChIKey of N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is XZUJRLSRMQVBOV-WGPBWIAQSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-4-35(14-6-13-33(2)3)26-10-12-28-30(21-26)37-29-20-25(32)9-11-27(29)31(28)24-8-5-7-23(19-24)22-34-15-17-36-18-16-34/h5,7-12,19-21,32H,4,6,13-18,22H2,1-3H3/b32-25+.
What are the key properties of N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine?
N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 498.67 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 23787805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).