[4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid

C27H37BN2O3 — CID 142849840

IUPAC[4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid
SMILESCc1c(C2CCN(CCCCNC(=O)c3ccc(B(O)O)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C27H37BN2O3/c1-20-25-7-3-2-6-21(25)10-13-26(20)22-14-18-30(19-15-22)17-5-4-16-29-27(31)23-8-11-24(12-9-23)28(32)33/h8-13,22,32-33H,2-7,14-19H2,1H3,(H,29,31)
InChIKeyWJSHYAZBFCOFPA-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.94
Rot. Bonds8

About [4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid

[4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid (PubChem CID 142849840) has the molecular formula C27H37BN2O3 and a molecular weight of 448.42 g/mol. Its IUPAC name is [4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid
PubChem CID142849840
Molecular FormulaC27H37BN2O3
Molecular Weight448.42 g/mol
Exact Mass448.29
IUPAC Name[4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid
SMILESCc1c(C2CCN(CCCCNC(=O)c3ccc(B(O)O)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C27H37BN2O3/c1-20-25-7-3-2-6-21(25)10-13-26(20)22-14-18-30(19-15-22)17-5-4-16-29-27(31)23-8-11-24(12-9-23)28(32)33/h8-13,22,32-33H,2-7,14-19H2,1H3,(H,29,31)
InChIKeyWJSHYAZBFCOFPA-UHFFFAOYSA-N
XLogP2.94
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide
CID 44532782
N-[4-[4-[1-(pyridin-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532820
6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 142849823
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95166108
4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide
CID 44532908
2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 58657930
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butyl]benzamide
CID 44532569
N-[3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydroacridine-2-carboxamide
CID 155331858
[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate
CID 10281210
4-[2-(4-phenylpiperidin-1-yl)ethylcarbamoyl]benzoic acid
CID 74239784
4-(dimethylamino)-N-(4-piperidin-1-ylbutyl)benzamide
CID 110444431
4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2-(cyclopropylmethoxy)-4-methylphenyl]piperidin-1-yl]butyl]benzamide
CID 44532603

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid (CID 142849840) is [4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid is Cc1c(C2CCN(CCCCNC(=O)c3ccc(B(O)O)cc3)CC2)ccc2c1CCCC2.
What is the InChIKey of [4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid?
The InChIKey is WJSHYAZBFCOFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BN2O3/c1-20-25-7-3-2-6-21(25)10-13-26(20)22-14-18-30(19-15-22)17-5-4-16-29-27(31)23-8-11-24(12-9-23)28(32)33/h8-13,22,32-33H,2-7,14-19H2,1H3,(H,29,31).
What are the key properties of [4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid?
[4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid has a molecular weight of 448.42 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 142849840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).