2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid

C19H28N4O5 — CID 177187623

IUPAC2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCNC(=O)c1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C19H28N4O5/c1-20-19(28)16-4-2-15(3-5-16)12-21-6-8-22(13-17(24)25)10-11-23(9-7-21)14-18(26)27/h2-5H,6-14H2,1H3,(H,20,28)(H,24,25)(H,26,27)
InChIKeyZTYTYEQDFITDFK-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.37
Rot. Bonds7

About 2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 177187623) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID177187623
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCNC(=O)c1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C19H28N4O5/c1-20-19(28)16-4-2-15(3-5-16)12-21-6-8-22(13-17(24)25)10-11-23(9-7-21)14-18(26)27/h2-5H,6-14H2,1H3,(H,20,28)(H,24,25)(H,26,27)
InChIKeyZTYTYEQDFITDFK-UHFFFAOYSA-N
XLogP-0.37
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[[4-(sulfanylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 178047695
N-methyl-4-(piperazin-1-ylmethyl)benzamide
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4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-methylbenzamide
CID 55409462
2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 176864130
CID 156826779
CID 156826779
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
2-[4-[[4-(tert-butylamino)phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 166005439
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433
N-methyl-4-[[(4R)-4-phenylazepan-1-yl]methyl]benzamide
CID 95176105

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid (CID 177187623) is 2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid is CNC(=O)c1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is ZTYTYEQDFITDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-20-19(28)16-4-2-15(3-5-16)12-21-6-8-22(13-17(24)25)10-11-23(9-7-21)14-18(26)27/h2-5H,6-14H2,1H3,(H,20,28)(H,24,25)(H,26,27).
What are the key properties of 2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 392.46 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 177187623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).