[3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate

C23H38N2O2 — CID 174887097

IUPAC[3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(N(CCC(C)C)C2CCCCC2)c(N)c1
InChIInChI=1S/C23H38N2O2/c1-5-9-18(4)23(26)27-20-12-13-22(21(24)16-20)25(15-14-17(2)3)19-10-7-6-8-11-19/h12-13,16-19H,5-11,14-15,24H2,1-4H3
InChIKeySTBVBYHKONBIAX-UHFFFAOYSA-N
MW374.57 g/mol
LogP5.80
Rot. Bonds9

About [3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate

[3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate (PubChem CID 174887097) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is [3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate.

Molecular Properties

Compound Name[3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate
PubChem CID174887097
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name[3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(N(CCC(C)C)C2CCCCC2)c(N)c1
InChIInChI=1S/C23H38N2O2/c1-5-9-18(4)23(26)27-20-12-13-22(21(24)16-20)25(15-14-17(2)3)19-10-7-6-8-11-19/h12-13,16-19H,5-11,14-15,24H2,1-4H3
InChIKeySTBVBYHKONBIAX-UHFFFAOYSA-N
XLogP5.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate?
The IUPAC name of [3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate (CID 174887097) is [3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate.
What is the SMILES notation for [3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate?
The canonical SMILES for [3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate is CCCC(C)C(=O)Oc1ccc(N(CCC(C)C)C2CCCCC2)c(N)c1.
What is the InChIKey of [3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate?
The InChIKey is STBVBYHKONBIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-5-9-18(4)23(26)27-20-12-13-22(21(24)16-20)25(15-14-17(2)3)19-10-7-6-8-11-19/h12-13,16-19H,5-11,14-15,24H2,1-4H3.
What are the key properties of [3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate?
[3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate has a molecular weight of 374.57 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate is sourced from PubChem (CID 174887097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).