1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine

C20H32N4O4S — CID 54250161

IUPAC1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine
SMILESCOCCNC(C[N+](=O)[O-])NCCSCc1ccc(CNC2C3CC4C(C3)C42)o1
InChIInChI=1S/C20H32N4O4S/c1-27-6-4-21-18(11-24(25)26)22-5-7-29-12-15-3-2-14(28-15)10-23-20-13-8-16-17(9-13)19(16)20/h2-3,13,16-23H,4-12H2,1H3
InChIKeyQWEOJDYKWFWGQI-UHFFFAOYSA-N
MW424.57 g/mol
LogP1.69
Rot. Bonds15

About 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine

1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine (PubChem CID 54250161) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine
PubChem CID54250161
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine
SMILESCOCCNC(C[N+](=O)[O-])NCCSCc1ccc(CNC2C3CC4C(C3)C42)o1
InChIInChI=1S/C20H32N4O4S/c1-27-6-4-21-18(11-24(25)26)22-5-7-29-12-15-3-2-14(28-15)10-23-20-13-8-16-17(9-13)19(16)20/h2-3,13,16-23H,4-12H2,1H3
InChIKeyQWEOJDYKWFWGQI-UHFFFAOYSA-N
XLogP1.69
TPSA101.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine with MolForge

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Related Compounds

1-N-methyl-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 78302655
(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine;hydrochloride
CID 6917896
1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine
CID 57041292
(Z)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3036985
4-methoxy-2-[(5-nitrofuran-2-yl)methylamino]butan-1-ol
CID 114210444
(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 20559411
methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate
CID 113372530
N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine
CID 54403412
1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea
CID 23452126
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide
CID 54464719
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653
5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate
CID 139594610

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine?
The IUPAC name of 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine (CID 54250161) is 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine.
What is the SMILES notation for 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine?
The canonical SMILES for 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine is COCCNC(C[N+](=O)[O-])NCCSCc1ccc(CNC2C3CC4C(C3)C42)o1.
What is the InChIKey of 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine?
The InChIKey is QWEOJDYKWFWGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-27-6-4-21-18(11-24(25)26)22-5-7-29-12-15-3-2-14(28-15)10-23-20-13-8-16-17(9-13)19(16)20/h2-3,13,16-23H,4-12H2,1H3.
What are the key properties of 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine?
1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine has a molecular weight of 424.57 g/mol, XLogP of 1.69, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methoxyethyl)-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethane-1,1-diamine is sourced from PubChem (CID 54250161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).