2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid

C25H27NO4 — CID 23735496

IUPAC2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
SMILESCOc1ccc(C23CC4CC(CC(C(=O)Nc5ccccc5C(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C25H27NO4/c1-30-19-8-6-18(7-9-19)24-11-16-10-17(12-24)14-25(13-16,15-24)23(29)26-21-5-3-2-4-20(21)22(27)28/h2-9,16-17H,10-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyKRQYETLWSSKQDP-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.87
Rot. Bonds5

About 2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid

2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid (PubChem CID 23735496) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
PubChem CID23735496
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
SMILESCOc1ccc(C23CC4CC(CC(C(=O)Nc5ccccc5C(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C25H27NO4/c1-30-19-8-6-18(7-9-19)24-11-16-10-17(12-24)14-25(13-16,15-24)23(29)26-21-5-3-2-4-20(21)22(27)28/h2-9,16-17H,10-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyKRQYETLWSSKQDP-UHFFFAOYSA-N
XLogP4.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 24536593
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone
CID 98301605
N'-[3-(4-methoxyphenyl)adamantane-1-carbonyl]-2-methylfuran-3-carbohydrazide
CID 24536119
3-(4-methoxyphenyl)-N-piperidin-4-yladamantane-1-carboxamide
CID 130269489
N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 127816461
(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
CID 34835207
(5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98139811
N-(1,3-dioxoisoindol-4-yl)-3-phenyladamantane-1-carboxamide
CID 3547082

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid (CID 23735496) is 2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid is COc1ccc(C23CC4CC(CC(C(=O)Nc5ccccc5C(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid?
The InChIKey is KRQYETLWSSKQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-30-19-8-6-18(7-9-19)24-11-16-10-17(12-24)14-25(13-16,15-24)23(29)26-21-5-3-2-4-20(21)22(27)28/h2-9,16-17H,10-15H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid?
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid has a molecular weight of 405.49 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 23735496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).