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

C26H36ClNO2 — CID 87365109

IUPAC3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride
SMILESCC(Cc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1)C(=O)Cl
InChIInChI=1S/C26H36ClNO2/c1-18(2)28(19(3)4)14-13-24(22-9-7-6-8-10-22)25-16-21(17-29)11-12-23(25)15-20(5)26(27)30/h6-12,16,18-20,24,29H,13-15,17H2,1-5H3/t20?,24-/m1/s1
InChIKeyIFHAEGSHPFPRFI-PIFIWZBESA-N
MW430.03 g/mol
LogP5.76
Rot. Bonds11

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

3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride (PubChem CID 87365109) has the molecular formula C26H36ClNO2 and a molecular weight of 430.03 g/mol. Its IUPAC name is 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride.

Molecular Properties

Compound Name3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride
PubChem CID87365109
Molecular FormulaC26H36ClNO2
Molecular Weight430.03 g/mol
Exact Mass429.24
IUPAC Name3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride
SMILESCC(Cc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1)C(=O)Cl
InChIInChI=1S/C26H36ClNO2/c1-18(2)28(19(3)4)14-13-24(22-9-7-6-8-10-22)25-16-21(17-29)11-12-23(25)15-20(5)26(27)30/h6-12,16,18-20,24,29H,13-15,17H2,1-5H3/t20?,24-/m1/s1
InChIKeyIFHAEGSHPFPRFI-PIFIWZBESA-N
XLogP5.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.03
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride?
The IUPAC name of 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride (CID 87365109) is 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride.
What is the SMILES notation for 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride?
The canonical SMILES for 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride is CC(Cc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1)C(=O)Cl.
What is the InChIKey of 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride?
The InChIKey is IFHAEGSHPFPRFI-PIFIWZBESA-N. The full InChI is InChI=1S/C26H36ClNO2/c1-18(2)28(19(3)4)14-13-24(22-9-7-6-8-10-22)25-16-21(17-29)11-12-23(25)15-20(5)26(27)30/h6-12,16,18-20,24,29H,13-15,17H2,1-5H3/t20?,24-/m1/s1.
What are the key properties of 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride?
3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride has a molecular weight of 430.03 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoyl chloride is sourced from PubChem (CID 87365109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).