(1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate

C19H24N2O2 — CID 10781420

IUPAC(1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC1=CCN(C)CC1)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C19H24N2O2/c1-4-12-21(16(2)15-17-8-6-5-7-9-17)19(22)23-18-10-13-20(3)14-11-18/h1,5-10,16H,11-15H2,2-3H3/t16-/m0/s1
InChIKeyZMFSNVTVGWCNRL-INIZCTEOSA-N
MW312.41 g/mol
LogP2.91
Rot. Bonds5

About (1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate

(1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate (PubChem CID 10781420) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name(1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
PubChem CID10781420
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC1=CCN(C)CC1)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C19H24N2O2/c1-4-12-21(16(2)15-17-8-6-5-7-9-17)19(22)23-18-10-13-20(3)14-11-18/h1,5-10,16H,11-15H2,2-3H3/t16-/m0/s1
InChIKeyZMFSNVTVGWCNRL-INIZCTEOSA-N
XLogP2.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate?
The IUPAC name of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate (CID 10781420) is (1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for (1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate?
The canonical SMILES for (1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC1=CCN(C)CC1)[C@@H](C)Cc1ccccc1.
What is the InChIKey of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate?
The InChIKey is ZMFSNVTVGWCNRL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-4-12-21(16(2)15-17-8-6-5-7-9-17)19(22)23-18-10-13-20(3)14-11-18/h1,5-10,16H,11-15H2,2-3H3/t16-/m0/s1.
What are the key properties of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate?
(1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate has a molecular weight of 312.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,6-dihydro-2H-pyridin-4-yl) N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 10781420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).