2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid

C17H34N4O4 — CID 169192584

IUPAC2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
SMILESCCN1CCN(CCN(CC)CC(=O)O)CCCN(CC(=O)O)CC1
InChIInChI=1S/C17H34N4O4/c1-3-18-8-11-20(12-10-19(4-2)14-16(22)23)6-5-7-21(13-9-18)15-17(24)25/h3-15H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyBZMZKICRIHTSMF-UHFFFAOYSA-N
MW358.48 g/mol
LogP-0.19
Rot. Bonds9

About 2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid

2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid (PubChem CID 169192584) has the molecular formula C17H34N4O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
PubChem CID169192584
Molecular FormulaC17H34N4O4
Molecular Weight358.48 g/mol
Exact Mass358.26
IUPAC Name2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
SMILESCCN1CCN(CCN(CC)CC(=O)O)CCCN(CC(=O)O)CC1
InChIInChI=1S/C17H34N4O4/c1-3-18-8-11-20(12-10-19(4-2)14-16(22)23)6-5-7-21(13-9-18)15-17(24)25/h3-15H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyBZMZKICRIHTSMF-UHFFFAOYSA-N
XLogP-0.19
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118005296
2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177239971
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 138736147
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
CID 121481551
2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 175932653
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-(aziridin-1-yl)acetic acid;2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid
CID 87329814
2-[4-[2-[ethyl(methyl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 62822911
2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54082006

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid?
The IUPAC name of 2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid (CID 169192584) is 2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid?
The canonical SMILES for 2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid is CCN1CCN(CCN(CC)CC(=O)O)CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid?
The InChIKey is BZMZKICRIHTSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O4/c1-3-18-8-11-20(12-10-19(4-2)14-16(22)23)6-5-7-21(13-9-18)15-17(24)25/h3-15H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid?
2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid has a molecular weight of 358.48 g/mol, XLogP of -0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid is sourced from PubChem (CID 169192584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).