1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine

C24H34N4O3S — CID 70452928

IUPAC1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine
SMILESCN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])N2CCC(Cc3ccccc3)CC2)o1
InChIInChI=1S/C24H34N4O3S/c1-26(2)17-22-8-9-23(31-22)19-32-15-12-25-24(18-28(29)30)27-13-10-21(11-14-27)16-20-6-4-3-5-7-20/h3-9,18,21,25H,10-17,19H2,1-2H3
InChIKeyUEZCFPFRUPHYSH-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.19
Rot. Bonds12

About 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine

1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine (PubChem CID 70452928) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine
PubChem CID70452928
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine
SMILESCN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])N2CCC(Cc3ccccc3)CC2)o1
InChIInChI=1S/C24H34N4O3S/c1-26(2)17-22-8-9-23(31-22)19-32-15-12-25-24(18-28(29)30)27-13-10-21(11-14-27)16-20-6-4-3-5-7-20/h3-9,18,21,25H,10-17,19H2,1-2H3
InChIKeyUEZCFPFRUPHYSH-UHFFFAOYSA-N
XLogP4.19
TPSA74.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine with MolForge

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Related Compounds

calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
bismuth;2,3-dihydroxybutanedioate;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 19379519
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 66753191
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
CID 70398920
1-N-[2-[[5-[(N-methylanilino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88782852
2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol
CID 70357029
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72867642
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide
CID 91772741
1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol
CID 70430264
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,1,2-tricarboxylate
CID 173269458

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine (CID 70452928) is 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine is CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])N2CCC(Cc3ccccc3)CC2)o1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine?
The InChIKey is UEZCFPFRUPHYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-26(2)17-22-8-9-23(31-22)19-32-15-12-25-24(18-28(29)30)27-13-10-21(11-14-27)16-20-6-4-3-5-7-20/h3-9,18,21,25H,10-17,19H2,1-2H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine?
1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine has a molecular weight of 458.63 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine is sourced from PubChem (CID 70452928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).