[2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate

C23H33N3O2 — CID 167157163

IUPAC[2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate
SMILESCCCCCc1cc(Cc2ccc(CN(C)C)cc2OC(C)=O)c(C)nc1N
InChIInChI=1S/C23H33N3O2/c1-6-7-8-9-20-14-21(16(2)25-23(20)24)13-19-11-10-18(15-26(4)5)12-22(19)28-17(3)27/h10-12,14H,6-9,13,15H2,1-5H3,(H2,24,25)
InChIKeyZPTONQHWDPXBQC-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.28
Rot. Bonds9

About [2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate

[2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate (PubChem CID 167157163) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is [2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate
PubChem CID167157163
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name[2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate
SMILESCCCCCc1cc(Cc2ccc(CN(C)C)cc2OC(C)=O)c(C)nc1N
InChIInChI=1S/C23H33N3O2/c1-6-7-8-9-20-14-21(16(2)25-23(20)24)13-19-11-10-18(15-26(4)5)12-22(19)28-17(3)27/h10-12,14H,6-9,13,15H2,1-5H3,(H2,24,25)
InChIKeyZPTONQHWDPXBQC-UHFFFAOYSA-N
XLogP4.28
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[(dimethylamino)methyl]phenyl]methyl]-6-methyl-3-pentylpyridin-2-amine
CID 167157059
5-[[4-[1-(dimethylamino)ethenyl]phenyl]methyl]-6-methyl-3-pentylpyridin-2-amine
CID 167157124
5-[2-(4-ethylphenyl)ethyl]-6-methyl-3-pentylpyridin-2-amine
CID 167157109
6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine
CID 167157045
6-methyl-3-pentyl-5-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyridin-2-amine
CID 167157088
6-methyl-3-pentylpyridin-2-amine
CID 167157111
4-[(dimethylamino)methyl]-2-octylphenol
CID 70503511
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
(6-octylnaphthalen-2-yl) acetate
CID 23026286
(4-decylphenyl) acetate
CID 57064765
(3-hydroxy-2-pentylphenyl) acetate
CID 69325371

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate?
The IUPAC name of [2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate (CID 167157163) is [2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate.
What is the SMILES notation for [2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate?
The canonical SMILES for [2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate is CCCCCc1cc(Cc2ccc(CN(C)C)cc2OC(C)=O)c(C)nc1N.
What is the InChIKey of [2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate?
The InChIKey is ZPTONQHWDPXBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-6-7-8-9-20-14-21(16(2)25-23(20)24)13-19-11-10-18(15-26(4)5)12-22(19)28-17(3)27/h10-12,14H,6-9,13,15H2,1-5H3,(H2,24,25).
What are the key properties of [2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate?
[2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate has a molecular weight of 383.54 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate is sourced from PubChem (CID 167157163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).