methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate

C29H43NO3 — CID 44550617

IUPACmethyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate
SMILESCOC(=O)CCCCCCCCCOc1cccc(C[C@H](C)N(C)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C29H43NO3/c1-24(30(3)25(2)27-17-11-10-12-18-27)22-26-16-15-19-28(23-26)33-21-14-9-7-5-6-8-13-20-29(31)32-4/h10-12,15-19,23-25H,5-9,13-14,20-22H2,1-4H3/t24-,25-/m0/s1
InChIKeyKFMZUWZJYUYNLN-DQEYMECFSA-N
MW453.67 g/mol
LogP6.98
Rot. Bonds16

About methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate

methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate (PubChem CID 44550617) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate.

Molecular Properties

Compound Namemethyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate
PubChem CID44550617
Molecular FormulaC29H43NO3
Molecular Weight453.67 g/mol
Exact Mass453.32
IUPAC Namemethyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate
SMILESCOC(=O)CCCCCCCCCOc1cccc(C[C@H](C)N(C)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C29H43NO3/c1-24(30(3)25(2)27-17-11-10-12-18-27)22-26-16-15-19-28(23-26)33-21-14-9-7-5-6-8-13-20-29(31)32-4/h10-12,15-19,23-25H,5-9,13-14,20-22H2,1-4H3/t24-,25-/m0/s1
InChIKeyKFMZUWZJYUYNLN-DQEYMECFSA-N
XLogP6.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate with MolForge

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Related Compounds

methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
methyl 6-[3-[2-(diethylamino)-2-oxoethyl]phenoxy]hexanoate
CID 91465715
methyl 3-[3-(2-aminobutyl)phenoxy]propanoate
CID 63947689
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
methyl 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711
6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
CID 161096653
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
methyl 4-[3-[(2-methoxyethylamino)methyl]phenoxy]butanoate
CID 63056407
methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
CID 164593088

Frequently Asked Questions

What is the IUPAC name of methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate?
The IUPAC name of methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate (CID 44550617) is methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate.
What is the SMILES notation for methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate?
The canonical SMILES for methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate is COC(=O)CCCCCCCCCOc1cccc(C[C@H](C)N(C)[C@@H](C)c2ccccc2)c1.
What is the InChIKey of methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate?
The InChIKey is KFMZUWZJYUYNLN-DQEYMECFSA-N. The full InChI is InChI=1S/C29H43NO3/c1-24(30(3)25(2)27-17-11-10-12-18-27)22-26-16-15-19-28(23-26)33-21-14-9-7-5-6-8-13-20-29(31)32-4/h10-12,15-19,23-25H,5-9,13-14,20-22H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate?
methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate has a molecular weight of 453.67 g/mol, XLogP of 6.98, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate is sourced from PubChem (CID 44550617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).