2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C26H35N5O5 — CID 122599186

IUPAC2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCc1cc(-c2ccc(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1N
InChIInChI=1S/C26H35N5O5/c1-18-13-20(3-5-22(18)27)21-4-6-23(19(2)14-21)28-24(32)15-29-7-9-30(16-25(33)34)11-12-31(10-8-29)17-26(35)36/h3-6,13-14H,7-12,15-17,27H2,1-2H3,(H,28,32)(H,33,34)(H,35,36)
InChIKeyCARNRNRDYCBZOM-UHFFFAOYSA-N
MW497.60 g/mol
LogP1.58
Rot. Bonds8

About 2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 122599186) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID122599186
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCc1cc(-c2ccc(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1N
InChIInChI=1S/C26H35N5O5/c1-18-13-20(3-5-22(18)27)21-4-6-23(19(2)14-21)28-24(32)15-29-7-9-30(16-25(33)34)11-12-31(10-8-29)17-26(35)36/h3-6,13-14H,7-12,15-17,27H2,1-2H3,(H,28,32)(H,33,34)(H,35,36)
InChIKeyCARNRNRDYCBZOM-UHFFFAOYSA-N
XLogP1.58
TPSA139.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58121003
N-(4-bromo-2-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 5007859
4-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-3-methylbenzamide
CID 79322701
N-(4-bromo-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 18086253
2-amino-5-(4-amino-3-methylphenyl)benzoic acid
CID 143962907
N-(4-amino-2-methylphenyl)-2-(3,4-dimethylpyrrolidin-1-yl)acetamide
CID 79181994
N-(4-fluoro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 50875792
2-(4-acetylpiperazin-1-yl)-N-(5-amino-2-methylphenyl)acetamide
CID 16788488
N-(2-amino-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 16779735
N-[4-(diethylamino)-2-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 44753800
N-(2,4-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266501
N-(4-iodo-2-methylphenyl)-2-[4-methyl-4-(methylamino)piperidin-1-yl]acetamide
CID 115305243

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 122599186) is 2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is Cc1cc(-c2ccc(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1N.
What is the InChIKey of 2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is CARNRNRDYCBZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-18-13-20(3-5-22(18)27)21-4-6-23(19(2)14-21)28-24(32)15-29-7-9-30(16-25(33)34)11-12-31(10-8-29)17-26(35)36/h3-6,13-14H,7-12,15-17,27H2,1-2H3,(H,28,32)(H,33,34)(H,35,36).
What are the key properties of 2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 497.60 g/mol, XLogP of 1.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 122599186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).