[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride

C29H44ClNO3 — CID 142655418

IUPAC[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride
SMILESCCCCCCC(=O)Oc1ccc(O)c(C)c1C(CCN(C(C)C)C(C)C)c1ccccc1.Cl
InChIInChI=1S/C29H43NO3.ClH/c1-7-8-9-13-16-28(32)33-27-18-17-26(31)23(6)29(27)25(24-14-11-10-12-15-24)19-20-30(21(2)3)22(4)5;/h10-12,14-15,17-18,21-22,25,31H,7-9,13,16,19-20H2,1-6H3;1H
InChIKeyBHJLIYMUFPRVHZ-UHFFFAOYSA-N
MW490.13 g/mol
LogP7.64
Rot. Bonds13

About [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride

[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride (PubChem CID 142655418) has the molecular formula C29H44ClNO3 and a molecular weight of 490.13 g/mol. Its IUPAC name is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride.

Molecular Properties

Compound Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride
PubChem CID142655418
Molecular FormulaC29H44ClNO3
Molecular Weight490.13 g/mol
Exact Mass489.30
IUPAC Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride
SMILESCCCCCCC(=O)Oc1ccc(O)c(C)c1C(CCN(C(C)C)C(C)C)c1ccccc1.Cl
InChIInChI=1S/C29H43NO3.ClH/c1-7-8-9-13-16-28(32)33-27-18-17-26(31)23(6)29(27)25(24-14-11-10-12-15-24)19-20-30(21(2)3)22(4)5;/h10-12,14-15,17-18,21-22,25,31H,7-9,13,16,19-20H2,1-6H3;1H
InChIKeyBHJLIYMUFPRVHZ-UHFFFAOYSA-N
XLogP7.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.13
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate
CID 142655408
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] butanoate;hydrochloride
CID 69133569
3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid
CID 67159736
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2,3-dihydroxyphenyl) octanoate
CID 174963851
CID 70182718
CID 70182718
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate
CID 10306018
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598

Frequently Asked Questions

What is the IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride?
The IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride (CID 142655418) is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride.
What is the SMILES notation for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride?
The canonical SMILES for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride is CCCCCCC(=O)Oc1ccc(O)c(C)c1C(CCN(C(C)C)C(C)C)c1ccccc1.Cl.
What is the InChIKey of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride?
The InChIKey is BHJLIYMUFPRVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO3.ClH/c1-7-8-9-13-16-28(32)33-27-18-17-26(31)23(6)29(27)25(24-14-11-10-12-15-24)19-20-30(21(2)3)22(4)5;/h10-12,14-15,17-18,21-22,25,31H,7-9,13,16,19-20H2,1-6H3;1H.
What are the key properties of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride?
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride has a molecular weight of 490.13 g/mol, XLogP of 7.64, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride is sourced from PubChem (CID 142655418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).