[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate

C23H28N2O2 — CID 72806893

IUPAC[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)Oc1cccc(C(C)N(C)C)c1)C(C)Cc1ccccc1
InChIInChI=1S/C23H28N2O2/c1-6-15-25(18(2)16-20-11-8-7-9-12-20)23(26)27-22-14-10-13-21(17-22)19(3)24(4)5/h1,7-14,17-19H,15-16H2,2-5H3
InChIKeyJOAPBSSQCBUBDI-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.37
Rot. Bonds7

About [3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate

[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate (PubChem CID 72806893) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate
PubChem CID72806893
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)Oc1cccc(C(C)N(C)C)c1)C(C)Cc1ccccc1
InChIInChI=1S/C23H28N2O2/c1-6-15-25(18(2)16-20-11-8-7-9-12-20)23(26)27-22-14-10-13-21(17-22)19(3)24(4)5/h1,7-14,17-19H,15-16H2,2-5H3
InChIKeyJOAPBSSQCBUBDI-UHFFFAOYSA-N
XLogP4.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
CID 10756211
[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate;hydron
CID 23160019
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride
CID 10823679
2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 14254240
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
CID 169437716
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10777494
[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
CID 171391643
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-cyclohexylpropan-2-yl)-N-methylcarbamate
CID 74428300
[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
CID 11188132
phenyl N-methyl-N-prop-2-ynylcarbamate
CID 21388381

Frequently Asked Questions

What is the IUPAC name of [3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate?
The IUPAC name of [3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate (CID 72806893) is [3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate.
What is the SMILES notation for [3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate?
The canonical SMILES for [3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate is C#CCN(C(=O)Oc1cccc(C(C)N(C)C)c1)C(C)Cc1ccccc1.
What is the InChIKey of [3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate?
The InChIKey is JOAPBSSQCBUBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-6-15-25(18(2)16-20-11-8-7-9-12-20)23(26)27-22-14-10-13-21(17-22)19(3)24(4)5/h1,7-14,17-19H,15-16H2,2-5H3.
What are the key properties of [3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate?
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate has a molecular weight of 364.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate is sourced from PubChem (CID 72806893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).