1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine

C25H39N5O5 — CID 70575271

IUPAC1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
SMILESCN(C)Cc1cccc(OCCCNC(=C[N+](=O)[O-])NCCCOCc2ccc(CN(C)C)o2)c1
InChIInChI=1S/C25H39N5O5/c1-28(2)17-21-8-5-9-22(16-21)34-15-7-13-27-25(19-30(31)32)26-12-6-14-33-20-24-11-10-23(35-24)18-29(3)4/h5,8-11,16,19,26-27H,6-7,12-15,17-18,20H2,1-4H3
InChIKeyQVKLUOOEZJCHEE-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.03
Rot. Bonds18

About 1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine

1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine (PubChem CID 70575271) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
PubChem CID70575271
Molecular FormulaC25H39N5O5
Molecular Weight489.62 g/mol
Exact Mass489.30
IUPAC Name1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
SMILESCN(C)Cc1cccc(OCCCNC(=C[N+](=O)[O-])NCCCOCc2ccc(CN(C)C)o2)c1
InChIInChI=1S/C25H39N5O5/c1-28(2)17-21-8-5-9-22(16-21)34-15-7-13-27-25(19-30(31)32)26-12-6-14-33-20-24-11-10-23(35-24)18-29(3)4/h5,8-11,16,19,26-27H,6-7,12-15,17-18,20H2,1-4H3
InChIKeyQVKLUOOEZJCHEE-UHFFFAOYSA-N
XLogP3.03
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine (CID 70575271) is 1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine is CN(C)Cc1cccc(OCCCNC(=C[N+](=O)[O-])NCCCOCc2ccc(CN(C)C)o2)c1.
What is the InChIKey of 1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine?
The InChIKey is QVKLUOOEZJCHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O5/c1-28(2)17-21-8-5-9-22(16-21)34-15-7-13-27-25(19-30(31)32)26-12-6-14-33-20-24-11-10-23(35-24)18-29(3)4/h5,8-11,16,19,26-27H,6-7,12-15,17-18,20H2,1-4H3.
What are the key properties of 1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine?
1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine has a molecular weight of 489.62 g/mol, XLogP of 3.03, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70575271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).