nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate

C37H66N2O4 — CID 167147590

IUPACnonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCNC(=O)COCc1ccccc1
InChIInChI=1S/C37H66N2O4/c1-3-5-7-9-11-16-23-32-43-37(41)27-20-13-12-15-22-30-39(29-21-14-10-8-6-4-2)31-24-28-38-36(40)34-42-33-35-25-18-17-19-26-35/h17-19,25-26H,3-16,20-24,27-34H2,1-2H3,(H,38,40)
InChIKeyBMFCYZSTMOJHBJ-UHFFFAOYSA-N
MW602.95 g/mol
LogP9.01
Rot. Bonds31

About nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate

nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate (PubChem CID 167147590) has the molecular formula C37H66N2O4 and a molecular weight of 602.95 g/mol. Its IUPAC name is nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
PubChem CID167147590
Molecular FormulaC37H66N2O4
Molecular Weight602.95 g/mol
Exact Mass602.50
IUPAC Namenonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCNC(=O)COCc1ccccc1
InChIInChI=1S/C37H66N2O4/c1-3-5-7-9-11-16-23-32-43-37(41)27-20-13-12-15-22-30-39(29-21-14-10-8-6-4-2)31-24-28-38-36(40)34-42-33-35-25-18-17-19-26-35/h17-19,25-26H,3-16,20-24,27-34H2,1-2H3,(H,38,40)
InChIKeyBMFCYZSTMOJHBJ-UHFFFAOYSA-N
XLogP9.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.95
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
CID 167389061
N-butyl-2-phenylmethoxyacetamide
CID 126717674
undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate
CID 168966476
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
nonyl 8-[3-[acetyl(methyl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-hydroxyacetyl)amino]propyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(2-methylpropanoylamino)propyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(2-oxopyrrolidin-1-yl)propyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
CID 159116284
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate
CID 137362794
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
4-O-benzyl 1-O-octyl butanedioate
CID 528266

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate?
The IUPAC name of nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate (CID 167147590) is nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate.
What is the SMILES notation for nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate?
The canonical SMILES for nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCNC(=O)COCc1ccccc1.
What is the InChIKey of nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate?
The InChIKey is BMFCYZSTMOJHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66N2O4/c1-3-5-7-9-11-16-23-32-43-37(41)27-20-13-12-15-22-30-39(29-21-14-10-8-6-4-2)31-24-28-38-36(40)34-42-33-35-25-18-17-19-26-35/h17-19,25-26H,3-16,20-24,27-34H2,1-2H3,(H,38,40).
What are the key properties of nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate?
nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate has a molecular weight of 602.95 g/mol, XLogP of 9.01, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate is sourced from PubChem (CID 167147590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).