2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide

C27H31BrN2OS — CID 89114615

IUPAC2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCCCN(CBr)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31BrN2OS/c1-2-19-30(22-28)21-26(31)29-18-20-32-27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17H,2,18-22H2,1H3,(H,29,31)
InChIKeyHIALBFANMNWMSI-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.89
Rot. Bonds12

About 2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide

2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 89114615) has the molecular formula C27H31BrN2OS and a molecular weight of 511.53 g/mol. Its IUPAC name is 2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
PubChem CID89114615
Molecular FormulaC27H31BrN2OS
Molecular Weight511.53 g/mol
Exact Mass510.13
IUPAC Name2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCCCN(CBr)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31BrN2OS/c1-2-19-30(22-28)21-26(31)29-18-20-32-27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17H,2,18-22H2,1H3,(H,29,31)
InChIKeyHIALBFANMNWMSI-UHFFFAOYSA-N
XLogP5.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11828805
methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate
CID 10628965
methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate
CID 70271339
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657
2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 72545824
2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89004759
N-[2-[3-piperidin-1-ylpropyl(propyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70935247
N-(2-sulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
CID 89114679
2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
CID 89114676
N-[2-[3-morpholin-4-ylpropyl(propyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70935246
N-benzyl-2-[ethyl(propyl)amino]acetamide
CID 142231835
N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide
CID 70935238

Frequently Asked Questions

What is the IUPAC name of 2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The IUPAC name of 2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide (CID 89114615) is 2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The canonical SMILES for 2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide is CCCN(CBr)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The InChIKey is HIALBFANMNWMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2OS/c1-2-19-30(22-28)21-26(31)29-18-20-32-27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17H,2,18-22H2,1H3,(H,29,31).
What are the key properties of 2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 511.53 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 89114615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).