ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane

C29H45ClN2O3 — CID 142855793

IUPACethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane
SMILESCCCCC(C)C.CCOC(=O)C1=C(CCCCN)NC(C)=C(C(=O)CC)C1c1ccccc1Cl
InChIInChI=1S/C22H29ClN2O3.C7H16/c1-4-18(26)19-14(3)25-17(12-8-9-13-24)21(22(27)28-5-2)20(19)15-10-6-7-11-16(15)23;1-4-5-6-7(2)3/h6-7,10-11,20,25H,4-5,8-9,12-13,24H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyZVFLVZRWMREUBF-UHFFFAOYSA-N
MW505.14 g/mol
LogP7.06
Rot. Bonds12

About ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane

ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane (PubChem CID 142855793) has the molecular formula C29H45ClN2O3 and a molecular weight of 505.14 g/mol. Its IUPAC name is ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane.

Molecular Properties

Compound Nameethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane
PubChem CID142855793
Molecular FormulaC29H45ClN2O3
Molecular Weight505.14 g/mol
Exact Mass504.31
IUPAC Nameethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane
SMILESCCCCC(C)C.CCOC(=O)C1=C(CCCCN)NC(C)=C(C(=O)CC)C1c1ccccc1Cl
InChIInChI=1S/C22H29ClN2O3.C7H16/c1-4-18(26)19-14(3)25-17(12-8-9-13-24)21(22(27)28-5-2)20(19)15-10-6-7-11-16(15)23;1-4-5-6-7(2)3/h6-7,10-11,20,25H,4-5,8-9,12-13,24H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyZVFLVZRWMREUBF-UHFFFAOYSA-N
XLogP7.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.14
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67922756
3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67922965
ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate
CID 59107092
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831142
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966
3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(methylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 158028080
benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 161402799
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;formic acid
CID 25054369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane?
The IUPAC name of ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane (CID 142855793) is ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane.
What is the SMILES notation for ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane?
The canonical SMILES for ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane is CCCCC(C)C.CCOC(=O)C1=C(CCCCN)NC(C)=C(C(=O)CC)C1c1ccccc1Cl.
What is the InChIKey of ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane?
The InChIKey is ZVFLVZRWMREUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3.C7H16/c1-4-18(26)19-14(3)25-17(12-8-9-13-24)21(22(27)28-5-2)20(19)15-10-6-7-11-16(15)23;1-4-5-6-7(2)3/h6-7,10-11,20,25H,4-5,8-9,12-13,24H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane?
ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane has a molecular weight of 505.14 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane is sourced from PubChem (CID 142855793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).