bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride

C32H45Cl2N3O4 — CID 3049745

IUPACbis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
SMILESCC1=C(C(=O)OCCNC(C)Cc2ccccc2)C(C)C(C(=O)OCCNC(C)Cc2ccccc2)=C(C)N1.Cl.Cl
InChIInChI=1S/C32H43N3O4.2ClH/c1-22(20-27-12-8-6-9-13-27)33-16-18-38-31(36)29-24(3)30(26(5)35-25(29)4)32(37)39-19-17-34-23(2)21-28-14-10-7-11-15-28;;/h6-15,22-24,33-35H,16-21H2,1-5H3;2*1H
InChIKeyGWKUEOPYYBGHDL-UHFFFAOYSA-N
MW606.64 g/mol
LogP5.15
Rot. Bonds14

About bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride

bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride (PubChem CID 3049745) has the molecular formula C32H45Cl2N3O4 and a molecular weight of 606.64 g/mol. Its IUPAC name is bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride.

Molecular Properties

Compound Namebis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
PubChem CID3049745
Molecular FormulaC32H45Cl2N3O4
Molecular Weight606.64 g/mol
Exact Mass605.28
IUPAC Namebis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
SMILESCC1=C(C(=O)OCCNC(C)Cc2ccccc2)C(C)C(C(=O)OCCNC(C)Cc2ccccc2)=C(C)N1.Cl.Cl
InChIInChI=1S/C32H43N3O4.2ClH/c1-22(20-27-12-8-6-9-13-27)33-16-18-38-31(36)29-24(3)30(26(5)35-25(29)4)32(37)39-19-17-34-23(2)21-28-14-10-7-11-15-28;;/h6-15,22-24,33-35H,16-21H2,1-5H3;2*1H
InChIKeyGWKUEOPYYBGHDL-UHFFFAOYSA-N
XLogP5.15
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trimethyl-5-[1-(1-phenylpropan-2-ylamino)butan-2-yloxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 3049743
2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride
CID 129318792
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
phenyl-[2-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]methanone
CID 25272
5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 103250470
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
1-[4-[2-[[(2R)-1-phenylpropan-2-yl]amino]ethoxy]phenyl]propan-1-one
CID 92938916
N-[(2R)-1-phenylpropan-2-yl]-N'-[(2S)-1-phenylpropan-2-yl]nonane-1,9-diamine
CID 7272117
N,N-dimethyl-3-(1-phenylpropan-2-ylamino)propanamide
CID 63011400
acetic acid;N-ethyl-1-phenylpropan-2-amine
CID 22214099
1-phenyl-2-(1-phenylpropan-2-ylamino)ethanone;hydrochloride
CID 12910708
(1-phenylpropan-2-ylamino)methanol
CID 54463712

Frequently Asked Questions

What is the IUPAC name of bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?
The IUPAC name of bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride (CID 3049745) is bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride.
What is the SMILES notation for bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?
The canonical SMILES for bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride is CC1=C(C(=O)OCCNC(C)Cc2ccccc2)C(C)C(C(=O)OCCNC(C)Cc2ccccc2)=C(C)N1.Cl.Cl.
What is the InChIKey of bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?
The InChIKey is GWKUEOPYYBGHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4.2ClH/c1-22(20-27-12-8-6-9-13-27)33-16-18-38-31(36)29-24(3)30(26(5)35-25(29)4)32(37)39-19-17-34-23(2)21-28-14-10-7-11-15-28;;/h6-15,22-24,33-35H,16-21H2,1-5H3;2*1H.
What are the key properties of bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?
bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride has a molecular weight of 606.64 g/mol, XLogP of 5.15, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride is sourced from PubChem (CID 3049745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).