2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride

C23H33ClN2O4 — CID 3049743

IUPAC2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
SMILESCCC(CNC(C)Cc1ccccc1)OC(=O)C1=C(C)NC(C)=C(C(=O)O)C1C.Cl
InChIInChI=1S/C23H32N2O4.ClH/c1-6-19(13-24-14(2)12-18-10-8-7-9-11-18)29-23(28)21-15(3)20(22(26)27)16(4)25-17(21)5;/h7-11,14-15,19,24-25H,6,12-13H2,1-5H3,(H,26,27);1H
InChIKeyWJMWTYDAOCDKOW-UHFFFAOYSA-N
MW436.98 g/mol
LogP3.82
Rot. Bonds9

About 2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride

2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride (PubChem CID 3049743) has the molecular formula C23H33ClN2O4 and a molecular weight of 436.98 g/mol. Its IUPAC name is 2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
PubChem CID3049743
Molecular FormulaC23H33ClN2O4
Molecular Weight436.98 g/mol
Exact Mass436.21
IUPAC Name2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
SMILESCCC(CNC(C)Cc1ccccc1)OC(=O)C1=C(C)NC(C)=C(C(=O)O)C1C.Cl
InChIInChI=1S/C23H32N2O4.ClH/c1-6-19(13-24-14(2)12-18-10-8-7-9-11-18)29-23(28)21-15(3)20(22(26)27)16(4)25-17(21)5;/h7-11,14-15,19,24-25H,6,12-13H2,1-5H3,(H,26,27);1H
InChIKeyWJMWTYDAOCDKOW-UHFFFAOYSA-N
XLogP3.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 3049745
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
acetic acid;N-ethyl-1-phenylpropan-2-amine
CID 22214099
3-O-methyl 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150294238
(2S)-2-methyl-3-phenyl-N-[(2R)-1-phenylpropan-2-yl]propan-1-amine
CID 14397821
N-(cyclopentylmethyl)-1-phenylpropan-2-amine
CID 63012592
1-phenyl-2-(1-phenylpropan-2-ylamino)ethanone;hydrochloride
CID 12910708
(1-phenylpropan-2-ylamino)methanol
CID 54463712
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
3-methyl-4-(1-phenylpropan-2-ylamino)butan-1-ol
CID 66090361

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride (CID 3049743) is 2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride is CCC(CNC(C)Cc1ccccc1)OC(=O)C1=C(C)NC(C)=C(C(=O)O)C1C.Cl.
What is the InChIKey of 2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride?
The InChIKey is WJMWTYDAOCDKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4.ClH/c1-6-19(13-24-14(2)12-18-10-8-7-9-11-18)29-23(28)21-15(3)20(22(26)27)16(4)25-17(21)5;/h7-11,14-15,19,24-25H,6,12-13H2,1-5H3,(H,26,27);1H.
What are the key properties of 2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride?
2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride has a molecular weight of 436.98 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 3049743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).