4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C21H26ClNO3 — CID 21099695

IUPAC4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClNO3/c1-20(2,15-3-5-16(22)6-4-15)18(24)23-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)26/h3-6,12-14,17H,7-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyZGHNZTJSSOZMHK-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.01
Rot. Bonds4

About 4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 21099695) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID21099695
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClNO3/c1-20(2,15-3-5-16(22)6-4-15)18(24)23-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)26/h3-6,12-14,17H,7-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyZGHNZTJSSOZMHK-UHFFFAOYSA-N
XLogP4.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11545617
4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid
CID 21099698
4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid
CID 21099758
(3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide
CID 11590358
4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
CID 66628595
4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099728
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614
(3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide
CID 11531574
(3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide
CID 11654625
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 174792015
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
CID 66863401
4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 72715285

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 21099695) is 4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is ZGHNZTJSSOZMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3/c1-20(2,15-3-5-16(22)6-4-15)18(24)23-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)26/h3-6,12-14,17H,7-11H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 375.90 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 21099695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).