N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid

C20H29N3O7S — CID 70547227

IUPACN-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid
SMILESCSC(=C[N+](=O)[O-])NCCCOc1cccc(CN2CCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H27N3O3S.C2H2O4/c1-25-18(15-21(22)23)19-9-6-12-24-17-8-5-7-16(13-17)14-20-10-3-2-4-11-20;3-1(4)2(5)6/h5,7-8,13,15,19H,2-4,6,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyHKPWEARLDFTNAL-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.63
Rot. Bonds10

About N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid

N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid (PubChem CID 70547227) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid
PubChem CID70547227
Molecular FormulaC20H29N3O7S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC NameN-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid
SMILESCSC(=C[N+](=O)[O-])NCCCOc1cccc(CN2CCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H27N3O3S.C2H2O4/c1-25-18(15-21(22)23)19-9-6-12-24-17-8-5-7-16(13-17)14-20-10-3-2-4-11-20;3-1(4)2(5)6/h5,7-8,13,15,19H,2-4,6,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyHKPWEARLDFTNAL-UHFFFAOYSA-N
XLogP2.63
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
CID 70538402
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol
CID 70357009
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
1-(4-aminophenyl)-2-[[(E)-2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
CID 67897333
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54426602
1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
CID 70356967
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid?
The IUPAC name of N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid (CID 70547227) is N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid.
What is the SMILES notation for N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid?
The canonical SMILES for N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid is CSC(=C[N+](=O)[O-])NCCCOc1cccc(CN2CCCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid?
The InChIKey is HKPWEARLDFTNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.C2H2O4/c1-25-18(15-21(22)23)19-9-6-12-24-17-8-5-7-16(13-17)14-20-10-3-2-4-11-20;3-1(4)2(5)6/h5,7-8,13,15,19H,2-4,6,9-12,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid?
N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid has a molecular weight of 455.53 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid is sourced from PubChem (CID 70547227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).