2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid

C16H24N4O3 — CID 68529469

IUPAC2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid
SMILESCC(=O)c1ccc(C(C(=O)O)N2CCNCCNCCN2)cc1
InChIInChI=1S/C16H24N4O3/c1-12(21)13-2-4-14(5-3-13)15(16(22)23)20-11-10-18-7-6-17-8-9-19-20/h2-5,15,17-19H,6-11H2,1H3,(H,22,23)
InChIKeyKJODPCAPDWJMKU-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.01
Rot. Bonds4

About 2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid

2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid (PubChem CID 68529469) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid
PubChem CID68529469
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid
SMILESCC(=O)c1ccc(C(C(=O)O)N2CCNCCNCCN2)cc1
InChIInChI=1S/C16H24N4O3/c1-12(21)13-2-4-14(5-3-13)15(16(22)23)20-11-10-18-7-6-17-8-9-19-20/h2-5,15,17-19H,6-11H2,1H3,(H,22,23)
InChIKeyKJODPCAPDWJMKU-UHFFFAOYSA-N
XLogP0.01
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-2-phenyl-2-piperazin-1-ylacetic acid
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1-[4-(piperazine-1-carbonyl)phenyl]ethanone
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2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(1,4-diazepan-1-yl)-2-phenylacetic 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
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1-(4-piperazin-1-ylsulfonylphenyl)ethanone
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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-(1,2,5,8-tetrazecan-1-yl)acetic acid?
The IUPAC name of 2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid (CID 68529469) is 2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid.
What is the SMILES notation for 2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid?
The canonical SMILES for 2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid is CC(=O)c1ccc(C(C(=O)O)N2CCNCCNCCN2)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid?
The InChIKey is KJODPCAPDWJMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-12(21)13-2-4-14(5-3-13)15(16(22)23)20-11-10-18-7-6-17-8-9-19-20/h2-5,15,17-19H,6-11H2,1H3,(H,22,23).
What are the key properties of 2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid?
2-(4-acetylphenyl)-2-(1,2,5,8-tetrazecan-1-yl)acetic acid has a molecular weight of 320.39 g/mol, XLogP of 0.01, 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-(1,2,5,8-tetrazecan-1-yl)acetic acid is sourced from PubChem (CID 68529469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).