acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline

C46H77BrN4O7 — CID 143294650

IUPACacetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline
SMILESCC=O.CC=O.CCCC(CCC)N1CCN(CC(=O)OCC)CC1.CCCc1ccccc1NC.Cc1cc(C[C@H](C)OC(=O)N2CCC(C)CC2)cc(Br)c1O
InChIInChI=1S/C17H24BrNO3.C15H30N2O2.C10H15N.2C2H4O/c1-11-4-6-19(7-5-11)17(21)22-13(3)9-14-8-12(2)16(20)15(18)10-14;1-4-7-14(8-5-2)17-11-9-16(10-12-17)13-15(18)19-6-3;1-3-6-9-7-4-5-8-10(9)11-2;2*1-2-3/h8,10-11,13,20H,4-7,9H2,1-3H3;14H,4-13H2,1-3H3;4-5,7-8,11H,3,6H2,1-2H3;2*2H,1H3/t13-;;;;/m0..../s1
InChIKeyGVJNBTGRNVVXBE-AHJYMZSGSA-N
MW878.05 g/mol
LogP9.49
Rot. Bonds14

About acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline

acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline (PubChem CID 143294650) has the molecular formula C46H77BrN4O7 and a molecular weight of 878.05 g/mol. Its IUPAC name is acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline.

Molecular Properties

Compound Nameacetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline
PubChem CID143294650
Molecular FormulaC46H77BrN4O7
Molecular Weight878.05 g/mol
Exact Mass876.50
IUPAC Nameacetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline
SMILESCC=O.CC=O.CCCC(CCC)N1CCN(CC(=O)OCC)CC1.CCCc1ccccc1NC.Cc1cc(C[C@H](C)OC(=O)N2CCC(C)CC2)cc(Br)c1O
InChIInChI=1S/C17H24BrNO3.C15H30N2O2.C10H15N.2C2H4O/c1-11-4-6-19(7-5-11)17(21)22-13(3)9-14-8-12(2)16(20)15(18)10-14;1-4-7-14(8-5-2)17-11-9-16(10-12-17)13-15(18)19-6-3;1-3-6-9-7-4-5-8-10(9)11-2;2*1-2-3/h8,10-11,13,20H,4-7,9H2,1-3H3;14H,4-13H2,1-3H3;4-5,7-8,11H,3,6H2,1-2H3;2*2H,1H3/t13-;;;;/m0..../s1
InChIKeyGVJNBTGRNVVXBE-AHJYMZSGSA-N
XLogP9.49
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.05
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline with MolForge

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Related Compounds

heptan-4-ol;[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate;2,4,6-trimethylphenol
CID 143294733
ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate
CID 170322324
2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 89227112
pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 89227111
2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 89083475
1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 154187769
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143294725
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143429830
(2S)-2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 30736001
2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 89083482

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline?
The IUPAC name of acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline (CID 143294650) is acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline.
What is the SMILES notation for acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline?
The canonical SMILES for acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline is CC=O.CC=O.CCCC(CCC)N1CCN(CC(=O)OCC)CC1.CCCc1ccccc1NC.Cc1cc(C[C@H](C)OC(=O)N2CCC(C)CC2)cc(Br)c1O.
What is the InChIKey of acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline?
The InChIKey is GVJNBTGRNVVXBE-AHJYMZSGSA-N. The full InChI is InChI=1S/C17H24BrNO3.C15H30N2O2.C10H15N.2C2H4O/c1-11-4-6-19(7-5-11)17(21)22-13(3)9-14-8-12(2)16(20)15(18)10-14;1-4-7-14(8-5-2)17-11-9-16(10-12-17)13-15(18)19-6-3;1-3-6-9-7-4-5-8-10(9)11-2;2*1-2-3/h8,10-11,13,20H,4-7,9H2,1-3H3;14H,4-13H2,1-3H3;4-5,7-8,11H,3,6H2,1-2H3;2*2H,1H3/t13-;;;;/m0..../s1.
What are the key properties of acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline?
acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline has a molecular weight of 878.05 g/mol, XLogP of 9.49, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[(2S)-1-(3-bromo-4-hydroxy-5-methylphenyl)propan-2-yl] 4-methylpiperidine-1-carboxylate;ethyl 2-(4-heptan-4-ylpiperazin-1-yl)acetate;N-methyl-2-propylaniline is sourced from PubChem (CID 143294650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).