benzyl 3-[acetyl(2-iodoethyl)amino]propanoate

C14H18INO3 — CID 134555980

IUPACbenzyl 3-[acetyl(2-iodoethyl)amino]propanoate
SMILESCC(=O)N(CCI)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18INO3/c1-12(17)16(10-8-15)9-7-14(18)19-11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyCTARLGBTQMQQFW-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.40
Rot. Bonds7

About benzyl 3-[acetyl(2-iodoethyl)amino]propanoate

benzyl 3-[acetyl(2-iodoethyl)amino]propanoate (PubChem CID 134555980) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is benzyl 3-[acetyl(2-iodoethyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[acetyl(2-iodoethyl)amino]propanoate
PubChem CID134555980
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Namebenzyl 3-[acetyl(2-iodoethyl)amino]propanoate
SMILESCC(=O)N(CCI)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18INO3/c1-12(17)16(10-8-15)9-7-14(18)19-11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyCTARLGBTQMQQFW-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze benzyl 3-[acetyl(2-iodoethyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
benzyl 5-(dimethylamino)pentanoate
CID 66632292
benzyl 4-phenylbutanoate
CID 11961623
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 12-oxotridecanoate
CID 21035822
4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
CID 172554292
4-O-amino 1-O-benzyl butanedioate
CID 54013080
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl 3-[2-methoxyethyl-[2-[2-methoxyethyl-[2-[2-methoxyethyl(propanoyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 118137228
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[acetyl(2-iodoethyl)amino]propanoate?
The IUPAC name of benzyl 3-[acetyl(2-iodoethyl)amino]propanoate (CID 134555980) is benzyl 3-[acetyl(2-iodoethyl)amino]propanoate.
What is the SMILES notation for benzyl 3-[acetyl(2-iodoethyl)amino]propanoate?
The canonical SMILES for benzyl 3-[acetyl(2-iodoethyl)amino]propanoate is CC(=O)N(CCI)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[acetyl(2-iodoethyl)amino]propanoate?
The InChIKey is CTARLGBTQMQQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c1-12(17)16(10-8-15)9-7-14(18)19-11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3.
What are the key properties of benzyl 3-[acetyl(2-iodoethyl)amino]propanoate?
benzyl 3-[acetyl(2-iodoethyl)amino]propanoate has a molecular weight of 375.21 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[acetyl(2-iodoethyl)amino]propanoate is sourced from PubChem (CID 134555980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).