[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride

C31H36ClNO5 — CID 70552294

IUPAC[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
SMILESCCC(NC1CCCC1)C(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.Cl
InChIInChI=1S/C31H35NO5.ClH/c1-4-26(32-25-7-5-6-8-25)29(33)24-17-18-27(36-30(34)22-13-9-20(2)10-14-22)28(19-24)37-31(35)23-15-11-21(3)12-16-23;/h9-19,25-26,29,32-33H,4-8H2,1-3H3;1H
InChIKeyNXNVCCKZFJNLFN-UHFFFAOYSA-N
MW538.08 g/mol
LogP6.51
Rot. Bonds9

About [4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride

[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride (PubChem CID 70552294) has the molecular formula C31H36ClNO5 and a molecular weight of 538.08 g/mol. Its IUPAC name is [4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Name[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
PubChem CID70552294
Molecular FormulaC31H36ClNO5
Molecular Weight538.08 g/mol
Exact Mass537.23
IUPAC Name[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
SMILESCCC(NC1CCCC1)C(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.Cl
InChIInChI=1S/C31H35NO5.ClH/c1-4-26(32-25-7-5-6-8-25)29(33)24-17-18-27(36-30(34)22-13-9-20(2)10-14-22)28(19-24)37-31(35)23-15-11-21(3)12-16-23;/h9-19,25-26,29,32-33H,4-8H2,1-3H3;1H
InChIKeyNXNVCCKZFJNLFN-UHFFFAOYSA-N
XLogP6.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.08
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080825
[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70553079
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
2-(cyclopentylamino)-1-(2-methoxy-5-methylphenyl)butan-1-ol
CID 82313718
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347449
[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 12800316
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 19880708
[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
CID 13080773
2-(cyclohexylamino)-1-phenylbutan-1-ol
CID 82312145
2-(cyclohexylamino)-1-(3-methoxyphenyl)butan-1-ol
CID 82314292

Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride?
The IUPAC name of [4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride (CID 70552294) is [4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride.
What is the SMILES notation for [4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride?
The canonical SMILES for [4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride is CCC(NC1CCCC1)C(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.Cl.
What is the InChIKey of [4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride?
The InChIKey is NXNVCCKZFJNLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5.ClH/c1-4-26(32-25-7-5-6-8-25)29(33)24-17-18-27(36-30(34)22-13-9-20(2)10-14-22)28(19-24)37-31(35)23-15-11-21(3)12-16-23;/h9-19,25-26,29,32-33H,4-8H2,1-3H3;1H.
What are the key properties of [4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride?
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride has a molecular weight of 538.08 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride is sourced from PubChem (CID 70552294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).