2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid

C18H28N4O3 — CID 118413005

IUPAC2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid
SMILESCC(=O)c1ccc(C(C(=O)O)N2CCNCCNCCNCC2)cc1
InChIInChI=1S/C18H28N4O3/c1-14(23)15-2-4-16(5-3-15)17(18(24)25)22-12-10-20-8-6-19-7-9-21-11-13-22/h2-5,17,19-21H,6-13H2,1H3,(H,24,25)
InChIKeyGUIJHXPVAFBYKJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.10
Rot. Bonds4

About 2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid

2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid (PubChem CID 118413005) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid
PubChem CID118413005
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid
SMILESCC(=O)c1ccc(C(C(=O)O)N2CCNCCNCCNCC2)cc1
InChIInChI=1S/C18H28N4O3/c1-14(23)15-2-4-16(5-3-15)17(18(24)25)22-12-10-20-8-6-19-7-9-21-11-13-22/h2-5,17,19-21H,6-13H2,1H3,(H,24,25)
InChIKeyGUIJHXPVAFBYKJ-UHFFFAOYSA-N
XLogP0.10
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
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2-(6-methyl-3-pyridinyl)-2-piperazin-1-ylacetic acid
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2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid
CID 60994101
2-(4-methoxy-3-methylphenyl)-2-piperazin-1-ylacetic acid
CID 55039331
2-(4-acetylpiperazin-1-yl)-2-(4-methylphenyl)acetic acid
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(2S)-2-piperazin-1-yl-2-pyridin-3-ylacetic acid
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(2R)-2-phenyl-2-piperazin-1-ylacetamide
CID 28805503

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid?
The IUPAC name of 2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid (CID 118413005) is 2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid.
What is the SMILES notation for 2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid?
The canonical SMILES for 2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid is CC(=O)c1ccc(C(C(=O)O)N2CCNCCNCCNCC2)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid?
The InChIKey is GUIJHXPVAFBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-14(23)15-2-4-16(5-3-15)17(18(24)25)22-12-10-20-8-6-19-7-9-21-11-13-22/h2-5,17,19-21H,6-13H2,1H3,(H,24,25).
What are the key properties of 2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid?
2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid has a molecular weight of 348.45 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid is sourced from PubChem (CID 118413005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).