4-[[2-(1-adamantyl)acetyl]amino]benzoic acid

C19H23NO3 — CID 3972549

IUPAC4-[[2-(1-adamantyl)acetyl]amino]benzoic acid
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c21-17(20-16-3-1-15(2-4-16)18(22)23)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23)
InChIKeyVKRWBFSGXQMQKC-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.93
Rot. Bonds4

About 4-[[2-(1-adamantyl)acetyl]amino]benzoic acid

4-[[2-(1-adamantyl)acetyl]amino]benzoic acid (PubChem CID 3972549) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[2-(1-adamantyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1-adamantyl)acetyl]amino]benzoic acid
PubChem CID3972549
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[[2-(1-adamantyl)acetyl]amino]benzoic acid
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c21-17(20-16-3-1-15(2-4-16)18(22)23)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23)
InChIKeyVKRWBFSGXQMQKC-UHFFFAOYSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Amsilarotene
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4-(Benzylamino)benzoic acid
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4-(Benzoylamino)benzoic acid
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Ethyl 4-(adamantane-1-carbonylamino)benzoate
CID 2827422
4-({2-[(4-Tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
CID 1255603
3-(3-Adamantan-1-yl-ureido)-benzoic acid
CID 44582455
4-{[(1-Phenylcyclopentyl)carbonyl]amino}benzoic acid
CID 933525
4-(4-Oxo-4-phenyl-butyrylamino)-benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-adamantyl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(1-adamantyl)acetyl]amino]benzoic acid (CID 3972549) is 4-[[2-(1-adamantyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(1-adamantyl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(1-adamantyl)acetyl]amino]benzoic acid is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(1-adamantyl)acetyl]amino]benzoic acid?
The InChIKey is VKRWBFSGXQMQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-17(20-16-3-1-15(2-4-16)18(22)23)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23).
What are the key properties of 4-[[2-(1-adamantyl)acetyl]amino]benzoic acid?
4-[[2-(1-adamantyl)acetyl]amino]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-adamantyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 3972549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).