2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid

C20H29N3O4 — CID 177221369

IUPAC2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCc1ccc(CC2CN(CC(=O)O)CCN(CC=O)CCN2CC=O)cc1
InChIInChI=1S/C20H29N3O4/c1-17-2-4-18(5-3-17)14-19-15-22(16-20(26)27)7-6-21(10-12-24)8-9-23(19)11-13-25/h2-5,12-13,19H,6-11,14-16H2,1H3,(H,26,27)
InChIKeyODRBCFAEPQCQLL-UHFFFAOYSA-N
MW375.47 g/mol
LogP0.31
Rot. Bonds8

About 2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 177221369) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID177221369
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCc1ccc(CC2CN(CC(=O)O)CCN(CC=O)CCN2CC=O)cc1
InChIInChI=1S/C20H29N3O4/c1-17-2-4-18(5-3-17)14-19-15-22(16-20(26)27)7-6-21(10-12-24)8-9-23(19)11-13-25/h2-5,12-13,19H,6-11,14-16H2,1H3,(H,26,27)
InChIKeyODRBCFAEPQCQLL-UHFFFAOYSA-N
XLogP0.31
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 59079179
ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966263
2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174271052
2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155220796
2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167140825
2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 129120451
2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142509224
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid
CID 170590189
4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
CID 155464955
bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
CID 160633198
2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869655

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 177221369) is 2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid is Cc1ccc(CC2CN(CC(=O)O)CCN(CC=O)CCN2CC=O)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is ODRBCFAEPQCQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-17-2-4-18(5-3-17)14-19-15-22(16-20(26)27)7-6-21(10-12-24)8-9-23(19)11-13-25/h2-5,12-13,19H,6-11,14-16H2,1H3,(H,26,27).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 0.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 177221369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).