[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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Related Compounds

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] butanoate;hydrochloride
CID 69133569
(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 24805247
(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 45357480
(3R)-3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide
CID 67440218
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
(3R)-3-(2,5-dimethylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 70989552
[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
CID 143591064
[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
CID 159684512
ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate
CID 69331796
(3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 91809622
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
CID 53258708
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 11468528

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).