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

C36H56N2O4 — CID 139954384

IUPAC5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCN(C)CCCC(=O)COCc1ccccc1-c1ccccc1COCC(=O)CCCN(C)CCCCC
InChIInChI=1S/C36H56N2O4/c1-5-7-13-23-37(3)25-15-19-33(39)29-41-27-31-17-9-11-21-35(31)36-22-12-10-18-32(36)28-42-30-34(40)20-16-26-38(4)24-14-8-6-2/h9-12,17-18,21-22H,5-8,13-16,19-20,23-30H2,1-4H3
InChIKeyWYTXNKQCOHSWMN-UHFFFAOYSA-N
MW580.85 g/mol
LogP7.33
Rot. Bonds25

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

5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (PubChem CID 139954384) has the molecular formula C36H56N2O4 and a molecular weight of 580.85 g/mol. Its IUPAC name is 5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.

Molecular Properties

Compound Name5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
PubChem CID139954384
Molecular FormulaC36H56N2O4
Molecular Weight580.85 g/mol
Exact Mass580.42
IUPAC Name5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCN(C)CCCC(=O)COCc1ccccc1-c1ccccc1COCC(=O)CCCN(C)CCCCC
InChIInChI=1S/C36H56N2O4/c1-5-7-13-23-37(3)25-15-19-33(39)29-41-27-31-17-9-11-21-35(31)36-22-12-10-18-32(36)28-42-30-34(40)20-16-26-38(4)24-14-8-6-2/h9-12,17-18,21-22H,5-8,13-16,19-20,23-30H2,1-4H3
InChIKeyWYTXNKQCOHSWMN-UHFFFAOYSA-N
XLogP7.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 57.33
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-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954382
5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954737
N-[4-[[2-[2-[4-[decyl(methyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]-N-methyldecan-1-amine
CID 139954811
[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
CID 139954126
[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955644
[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
CID 139955378
1-[(2-nitrophenyl)methoxy]heptan-2-one
CID 70357345
5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955664
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
N-[2-(aminomethyl)phenyl]-4-[methyl(pentyl)amino]butanamide
CID 43294538
1-[(4-fluorophenyl)methoxy]hexan-2-one
CID 145231574

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The IUPAC name of 5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (CID 139954384) is 5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.
What is the SMILES notation for 5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The canonical SMILES for 5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is CCCCCN(C)CCCC(=O)COCc1ccccc1-c1ccccc1COCC(=O)CCCN(C)CCCCC.
What is the InChIKey of 5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The InChIKey is WYTXNKQCOHSWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O4/c1-5-7-13-23-37(3)25-15-19-33(39)29-41-27-31-17-9-11-21-35(31)36-22-12-10-18-32(36)28-42-30-34(40)20-16-26-38(4)24-14-8-6-2/h9-12,17-18,21-22H,5-8,13-16,19-20,23-30H2,1-4H3.
What are the key properties of 5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one has a molecular weight of 580.85 g/mol, XLogP of 7.33, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is sourced from PubChem (CID 139954384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).