3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine

C23H34N6O6S — CID 3072508

IUPAC3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine
SMILESCN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIInChI=1S/C23H34N6O6S/c1-26(2)16-18-4-5-19(35-18)17-36-13-7-25-21-14-20(22(28(30)31)15-23(21)29(32)33)24-6-3-8-27-9-11-34-12-10-27/h4-5,14-15,24-25H,3,6-13,16-17H2,1-2H3
InChIKeyYCFVMRRJBBQZHF-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.64
Rot. Bonds15

About 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine

3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine (PubChem CID 3072508) has the molecular formula C23H34N6O6S and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine
PubChem CID3072508
Molecular FormulaC23H34N6O6S
Molecular Weight522.63 g/mol
Exact Mass522.23
IUPAC Name3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine
SMILESCN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIInChI=1S/C23H34N6O6S/c1-26(2)16-18-4-5-19(35-18)17-36-13-7-25-21-14-20(22(28(30)31)15-23(21)29(32)33)24-6-3-8-27-9-11-34-12-10-27/h4-5,14-15,24-25H,3,6-13,16-17H2,1-2H3
InChIKeyYCFVMRRJBBQZHF-UHFFFAOYSA-N
XLogP3.64
TPSA139.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine with MolForge

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Related Compounds

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
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N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
CID 110184031
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
CID 110184035
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
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4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
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3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
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N-(3-morpholin-4-ylpropyl)-2-nitrothiophen-3-amine
CID 3078806
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CID 170869990

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine (CID 3072508) is 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine is CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1.
What is the InChIKey of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine?
The InChIKey is YCFVMRRJBBQZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O6S/c1-26(2)16-18-4-5-19(35-18)17-36-13-7-25-21-14-20(22(28(30)31)15-23(21)29(32)33)24-6-3-8-27-9-11-34-12-10-27/h4-5,14-15,24-25H,3,6-13,16-17H2,1-2H3.
What are the key properties of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine?
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine has a molecular weight of 522.63 g/mol, XLogP of 3.64, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine is sourced from PubChem (CID 3072508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).