3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid

C22H27NO2 — CID 166275225

IUPAC3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(NC(CCc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C22H27NO2/c1-22(21(24)25)15-20(16-22)23-19(14-18-10-6-3-7-11-18)13-12-17-8-4-2-5-9-17/h2-11,19-20,23H,12-16H2,1H3,(H,24,25)
InChIKeyREXDMPIBKDVWOY-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.07
Rot. Bonds8

About 3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid

3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid (PubChem CID 166275225) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid
PubChem CID166275225
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(NC(CCc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C22H27NO2/c1-22(21(24)25)15-20(16-22)23-19(14-18-10-6-3-7-11-18)13-12-17-8-4-2-5-9-17/h2-11,19-20,23H,12-16H2,1H3,(H,24,25)
InChIKeyREXDMPIBKDVWOY-UHFFFAOYSA-N
XLogP4.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propan-1-ol
CID 115998927
5-phenyl-4-[(3,3,5-trimethylcyclohexyl)amino]pentanoic acid
CID 122046069
3,3,5,5-tetramethyl-N-(1-phenylbutan-2-yl)cyclohexan-1-amine
CID 103965752
N-methyl-1,4-diphenylbutan-2-amine
CID 57128066
4-(cyclooctylamino)-5-phenylpentanoic acid
CID 122046085
N-(1-phenylhexan-3-yl)cyclopropanamine
CID 115704621
3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane
CID 90945064
3-(cyclopropylamino)-4-(4-propylphenyl)butanoic acid
CID 82351006
2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol
CID 79958163
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
4-[(1-benzylpiperidin-4-yl)amino]-5-phenylpentanoic acid
CID 122046074
methyl 3-(cycloheptylamino)-4-phenylbutanoate
CID 82351188

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid (CID 166275225) is 3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(NC(CCc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of 3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is REXDMPIBKDVWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-22(21(24)25)15-20(16-22)23-19(14-18-10-6-3-7-11-18)13-12-17-8-4-2-5-9-17/h2-11,19-20,23H,12-16H2,1H3,(H,24,25).
What are the key properties of 3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid?
3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 337.46 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diphenylbutan-2-ylamino)-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 166275225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).