5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one

C48H80N2O4 — CID 139954382

IUPAC5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCCCN(CCCCC)CCCC(=O)COCc1ccccc1-c1ccccc1COCC(=O)CCCN(CCCCC)CCCCCCC
InChIInChI=1S/C48H80N2O4/c1-5-9-13-15-23-35-49(33-21-11-7-3)37-25-29-45(51)41-53-39-43-27-17-19-31-47(43)48-32-20-18-28-44(48)40-54-42-46(52)30-26-38-50(34-22-12-8-4)36-24-16-14-10-6-2/h17-20,27-28,31-32H,5-16,21-26,29-30,33-42H2,1-4H3
InChIKeyALZNSLNQPSEESW-UHFFFAOYSA-N
MW749.18 g/mol
LogP12.01
Rot. Bonds37

About 5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one

5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (PubChem CID 139954382) has the molecular formula C48H80N2O4 and a molecular weight of 749.18 g/mol. Its IUPAC name is 5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.

Molecular Properties

Compound Name5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
PubChem CID139954382
Molecular FormulaC48H80N2O4
Molecular Weight749.18 g/mol
Exact Mass748.61
IUPAC Name5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCCCN(CCCCC)CCCC(=O)COCc1ccccc1-c1ccccc1COCC(=O)CCCN(CCCCC)CCCCCCC
InChIInChI=1S/C48H80N2O4/c1-5-9-13-15-23-35-49(33-21-11-7-3)37-25-29-45(51)41-53-39-43-27-17-19-31-47(43)48-32-20-18-28-44(48)40-54-42-46(52)30-26-38-50(34-22-12-8-4)36-24-16-14-10-6-2/h17-20,27-28,31-32H,5-16,21-26,29-30,33-42H2,1-4H3
InChIKeyALZNSLNQPSEESW-UHFFFAOYSA-N
XLogP12.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.18
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954737
5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954384
[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955644
[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
CID 139954126
5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954791
5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955480
[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
CID 139955378
5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955664
1-[(2-nitrophenyl)methoxy]heptan-2-one
CID 70357345
N-[4-[[2-[2-[4-[decyl(methyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]-N-methyldecan-1-amine
CID 139954811
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
2-[10-(didecylamino)decyl]phenol
CID 151886880

Frequently Asked Questions

What is the IUPAC name of 5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The IUPAC name of 5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (CID 139954382) is 5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.
What is the SMILES notation for 5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The canonical SMILES for 5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is CCCCCCCN(CCCCC)CCCC(=O)COCc1ccccc1-c1ccccc1COCC(=O)CCCN(CCCCC)CCCCCCC.
What is the InChIKey of 5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The InChIKey is ALZNSLNQPSEESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80N2O4/c1-5-9-13-15-23-35-49(33-21-11-7-3)37-25-29-45(51)41-53-39-43-27-17-19-31-47(43)48-32-20-18-28-44(48)40-54-42-46(52)30-26-38-50(34-22-12-8-4)36-24-16-14-10-6-2/h17-20,27-28,31-32H,5-16,21-26,29-30,33-42H2,1-4H3.
What are the key properties of 5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one has a molecular weight of 749.18 g/mol, XLogP of 12.01, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is sourced from PubChem (CID 139954382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).