[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate

C25H36N2O2 — CID 123154670

IUPAC[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C25H36N2O2/c1-7-26-25(28)29-24-14-13-20(6)17-23(24)22(21-11-9-8-10-12-21)15-16-27(18(2)3)19(4)5/h8-14,17-19,22H,7,15-16H2,1-6H3,(H,26,28)
InChIKeyNHFHXIIJSJMNHI-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.74
Rot. Bonds9

About [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate

[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate (PubChem CID 123154670) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate
PubChem CID123154670
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C25H36N2O2/c1-7-26-25(28)29-24-14-13-20(6)17-23(24)22(21-11-9-8-10-12-21)15-16-27(18(2)3)19(4)5/h8-14,17-19,22H,7,15-16H2,1-6H3,(H,26,28)
InChIKeyNHFHXIIJSJMNHI-UHFFFAOYSA-N
XLogP5.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate?
The IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate (CID 123154670) is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate.
What is the SMILES notation for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate?
The canonical SMILES for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate is CCNC(=O)Oc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate?
The InChIKey is NHFHXIIJSJMNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-7-26-25(28)29-24-14-13-20(6)17-23(24)22(21-11-9-8-10-12-21)15-16-27(18(2)3)19(4)5/h8-14,17-19,22H,7,15-16H2,1-6H3,(H,26,28).
What are the key properties of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate?
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate has a molecular weight of 396.58 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate is sourced from PubChem (CID 123154670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).