2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H33N5O4 — CID 89349171

IUPAC2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNc1ccc(CCN2CCN(CC(=O)O)CCNCCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C20H33N5O4/c21-18-3-1-17(2-4-18)5-8-23-11-13-24(15-19(26)27)9-6-22-7-10-25(14-12-23)16-20(28)29/h1-4,22H,5-16,21H2,(H,26,27)(H,28,29)
InChIKeyBXMMAYLEDXGNIT-UHFFFAOYSA-N
MW407.52 g/mol
LogP-0.51
Rot. Bonds7

About 2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 89349171) has the molecular formula C20H33N5O4 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID89349171
Molecular FormulaC20H33N5O4
Molecular Weight407.52 g/mol
Exact Mass407.25
IUPAC Name2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNc1ccc(CCN2CCN(CC(=O)O)CCNCCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C20H33N5O4/c21-18-3-1-17(2-4-18)5-8-23-11-13-24(15-19(26)27)9-6-22-7-10-25(14-12-23)16-20(28)29/h1-4,22H,5-16,21H2,(H,26,27)(H,28,29)
InChIKeyBXMMAYLEDXGNIT-UHFFFAOYSA-N
XLogP-0.51
TPSA122.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 18913801
4-(2-piperazin-1-ylethyl)benzamide
CID 84696960
2-[4-(2-piperazin-1-ylethyl)phenyl]ethanol
CID 84797085
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
bis(1-(2-phenylethyl)piperazine);dihydrochloride
CID 102602644
2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
CID 62823044
ethane;2-piperazin-1-ylacetic acid
CID 143723779
3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352
3-(2-piperazin-1-ylethyl)aniline
CID 82071066

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 89349171) is 2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Nc1ccc(CCN2CCN(CC(=O)O)CCNCCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BXMMAYLEDXGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4/c21-18-3-1-17(2-4-18)5-8-23-11-13-24(15-19(26)27)9-6-22-7-10-25(14-12-23)16-20(28)29/h1-4,22H,5-16,21H2,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 407.52 g/mol, XLogP of -0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 89349171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).