4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid

C22H26N2O3 — CID 14186452

IUPAC4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)c(N)cc21
InChIInChI=1S/C22H26N2O3/c1-21(2)9-10-22(3,4)16-12-18(17(23)11-15(16)21)24-19(25)13-5-7-14(8-6-13)20(26)27/h5-8,11-12H,9-10,23H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyCZVYHWYKUBXKMN-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.57
Rot. Bonds3

About 4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid

4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid (PubChem CID 14186452) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
PubChem CID14186452
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)c(N)cc21
InChIInChI=1S/C22H26N2O3/c1-21(2)9-10-22(3,4)16-12-18(17(23)11-15(16)21)24-19(25)13-5-7-14(8-6-13)20(26)27/h5-8,11-12H,9-10,23H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyCZVYHWYKUBXKMN-UHFFFAOYSA-N
XLogP4.57
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 108143
Ro 40-6055
CID 2126
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CID 9927531
LE 135
CID 10410894
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CID 2826191
2-((2-((2-Carboxybenzoyl)amino)anilino)carbonyl)benzoic acid
CID 1011264
N-(3,4-Xylyl)phthalamic acid
CID 295107
HX 600
CID 128016
Ono-AE2-227
CID 5311232
2-[3-(Naphthalen-2-yl)propanamido]benzoic acid
CID 11594881
2-[3-[4-(2-Methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11523335
2-[[3-(2-Naphthalenyl)-1-oxobut-2-enyl]amino]benzoic acid
CID 53440640

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid (CID 14186452) is 4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)c(N)cc21.
What is the InChIKey of 4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid?
The InChIKey is CZVYHWYKUBXKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-21(2)9-10-22(3,4)16-12-18(17(23)11-15(16)21)24-19(25)13-5-7-14(8-6-13)20(26)27/h5-8,11-12H,9-10,23H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid?
4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 14186452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).