N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide

C30H37N5O2 — CID 122174055

IUPACN-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3cccc(C(=O)NCCNCCN)c3)c-2cc1C
InChIInChI=1S/C30H37N5O2/c1-5-33-25-17-27-23(14-19(25)3)29(24-15-20(4)26(34-6-2)18-28(24)37-27)21-8-7-9-22(16-21)30(36)35-13-12-32-11-10-31/h7-9,14-18,32-33H,5-6,10-13,31H2,1-4H3,(H,35,36)/b34-26+
InChIKeyWNBUUBIEKANZEY-JJNGWGCYSA-N
MW499.66 g/mol
LogP4.45
Rot. Bonds10

About N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide

N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide (PubChem CID 122174055) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide
PubChem CID122174055
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC NameN-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3cccc(C(=O)NCCNCCN)c3)c-2cc1C
InChIInChI=1S/C30H37N5O2/c1-5-33-25-17-27-23(14-19(25)3)29(24-15-20(4)26(34-6-2)18-28(24)37-27)21-8-7-9-22(16-21)30(36)35-13-12-32-11-10-31/h7-9,14-18,32-33H,5-6,10-13,31H2,1-4H3,(H,35,36)/b34-26+
InChIKeyWNBUUBIEKANZEY-JJNGWGCYSA-N
XLogP4.45
TPSA104.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate
CID 142176673
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
CID 129014576
methyl 2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 102520268
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 145172301
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride
CID 138542661
[(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate
CID 167316992

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide?
The IUPAC name of N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide (CID 122174055) is N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide.
What is the SMILES notation for N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide?
The canonical SMILES for N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3cccc(C(=O)NCCNCCN)c3)c-2cc1C.
What is the InChIKey of N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide?
The InChIKey is WNBUUBIEKANZEY-JJNGWGCYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-5-33-25-17-27-23(14-19(25)3)29(24-15-20(4)26(34-6-2)18-28(24)37-27)21-8-7-9-22(16-21)30(36)35-13-12-32-11-10-31/h7-9,14-18,32-33H,5-6,10-13,31H2,1-4H3,(H,35,36)/b34-26+.
What are the key properties of N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide?
N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 4.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide is sourced from PubChem (CID 122174055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).