N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide

C18H22N2O2S2 — CID 126700378

IUPACN-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide
SMILESNCCSSCCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H22N2O2S2/c19-11-14-24-23-13-4-12-20-18(21)15-7-9-17(10-8-15)22-16-5-2-1-3-6-16/h1-3,5-10H,4,11-14,19H2,(H,20,21)
InChIKeyQIRZTCBRZRVZJA-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.94
Rot. Bonds10

About N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide

N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide (PubChem CID 126700378) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide
PubChem CID126700378
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC NameN-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide
SMILESNCCSSCCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H22N2O2S2/c19-11-14-24-23-13-4-12-20-18(21)15-7-9-17(10-8-15)22-16-5-2-1-3-6-16/h1-3,5-10H,4,11-14,19H2,(H,20,21)
InChIKeyQIRZTCBRZRVZJA-UHFFFAOYSA-N
XLogP3.94
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

4-phenoxy-N-(3-propan-2-yloxypropyl)benzamide
CID 4825822
tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium
CID 9089830
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
N-(2-aminoethyl)-4-phenylmethoxybenzamide
CID 13064036
2-phenoxyethyl 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833308
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide
CID 70658082
3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid
CID 18948300
4-(tribromomethoxy)-N-[7-[[4-(tribromomethoxy)benzoyl]amino]heptyl]benzamide
CID 21452884
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
N-(2-aminoethyl)benzamide;ethane
CID 143976252

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide?
The IUPAC name of N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide (CID 126700378) is N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide?
The canonical SMILES for N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide is NCCSSCCCNC(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide?
The InChIKey is QIRZTCBRZRVZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c19-11-14-24-23-13-4-12-20-18(21)15-7-9-17(10-8-15)22-16-5-2-1-3-6-16/h1-3,5-10H,4,11-14,19H2,(H,20,21).
What are the key properties of N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide?
N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide has a molecular weight of 362.52 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide is sourced from PubChem (CID 126700378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).