N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide

C44H74N4O2 — CID 139955599

IUPACN-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
SMILESCCCCCCCCN(CCCC)CCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCN(CCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C44H74N4O2/c1-5-9-13-15-17-19-35-47(33-11-7-3)37-21-31-45-43(49)41-27-23-39(24-28-41)40-25-29-42(30-26-40)44(50)46-32-22-38-48(34-12-8-4)36-20-18-16-14-10-6-2/h23-30H,5-22,31-38H2,1-4H3,(H,45,49)(H,46,50)
InChIKeyWXWUCVPBIJBZMB-UHFFFAOYSA-N
MW691.10 g/mol
LogP10.52
Rot. Bonds31

About N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide

N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide (PubChem CID 139955599) has the molecular formula C44H74N4O2 and a molecular weight of 691.10 g/mol. Its IUPAC name is N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
PubChem CID139955599
Molecular FormulaC44H74N4O2
Molecular Weight691.10 g/mol
Exact Mass690.58
IUPAC NameN-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
SMILESCCCCCCCCN(CCCC)CCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCN(CCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C44H74N4O2/c1-5-9-13-15-17-19-35-47(33-11-7-3)37-21-31-45-43(49)41-27-23-39(24-28-41)40-25-29-42(30-26-40)44(50)46-32-22-38-48(34-12-8-4)36-20-18-16-14-10-6-2/h23-30H,5-22,31-38H2,1-4H3,(H,45,49)(H,46,50)
InChIKeyWXWUCVPBIJBZMB-UHFFFAOYSA-N
XLogP10.52
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.10
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[heptyl(hexyl)amino]propyl]-4-[4-[3-[heptyl(hexyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955686
N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139954884
N-[3-[octyl(pentyl)amino]propyl]-4-[4-[3-[octyl(pentyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139956044
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581
N-[2-[butyl(octyl)amino]ethyl]-4-[4-[2-[butyl(octyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139955241
N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139954407
N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide
CID 139954652
N-[(dipentylamino)methyl]-4-[4-[(dipentylamino)methylcarbamoyl]phenyl]benzamide
CID 139955623
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389
N-butyl-4-phenylbenzamide
CID 3637649

Frequently Asked Questions

What is the IUPAC name of N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide (CID 139955599) is N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide is CCCCCCCCN(CCCC)CCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCN(CCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide?
The InChIKey is WXWUCVPBIJBZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74N4O2/c1-5-9-13-15-17-19-35-47(33-11-7-3)37-21-31-45-43(49)41-27-23-39(24-28-41)40-25-29-42(30-26-40)44(50)46-32-22-38-48(34-12-8-4)36-20-18-16-14-10-6-2/h23-30H,5-22,31-38H2,1-4H3,(H,45,49)(H,46,50).
What are the key properties of N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide?
N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide has a molecular weight of 691.10 g/mol, XLogP of 10.52, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 139955599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).