[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate

C30H37NO3 — CID 10161639

IUPAC[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(CO)cc2C(CCN(C(C)C)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C30H37NO3/c1-21(2)31(22(3)4)18-17-27(25-9-7-6-8-10-25)28-19-24(20-32)13-16-29(28)34-30(33)26-14-11-23(5)12-15-26/h6-16,19,21-22,27,32H,17-18,20H2,1-5H3
InChIKeyCTYLBYQJDFJQHD-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.35
Rot. Bonds10

About [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate

[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate (PubChem CID 10161639) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate
PubChem CID10161639
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(CO)cc2C(CCN(C(C)C)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C30H37NO3/c1-21(2)31(22(3)4)18-17-27(25-9-7-6-8-10-25)28-19-24(20-32)13-16-29(28)34-30(33)26-14-11-23(5)12-15-26/h6-16,19,21-22,27,32H,17-18,20H2,1-5H3
InChIKeyCTYLBYQJDFJQHD-UHFFFAOYSA-N
XLogP6.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate?
The IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate (CID 10161639) is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate?
The canonical SMILES for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(CO)cc2C(CCN(C(C)C)C(C)C)c2ccccc2)cc1.
What is the InChIKey of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate?
The InChIKey is CTYLBYQJDFJQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-21(2)31(22(3)4)18-17-27(25-9-7-6-8-10-25)28-19-24(20-32)13-16-29(28)34-30(33)26-14-11-23(5)12-15-26/h6-16,19,21-22,27,32H,17-18,20H2,1-5H3.
What are the key properties of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate?
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate has a molecular weight of 459.63 g/mol, XLogP of 6.35, 10 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-(hydroxymethyl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 10161639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).