N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide

C38H62N4O2 — CID 139955775

IUPACN-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide
SMILESCCCCCCNCN(CCCCC)C(=O)c1ccc(-c2ccc(C(=O)N(CCCCC)CNCCCCCC)cc2)cc1
InChIInChI=1S/C38H62N4O2/c1-5-9-13-15-27-39-31-41(29-17-11-7-3)37(43)35-23-19-33(20-24-35)34-21-25-36(26-22-34)38(44)42(30-18-12-8-4)32-40-28-16-14-10-6-2/h19-26,39-40H,5-18,27-32H2,1-4H3
InChIKeyHJJCRORWVLASCP-UHFFFAOYSA-N
MW606.94 g/mol
LogP8.87
Rot. Bonds25

About N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide

N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide (PubChem CID 139955775) has the molecular formula C38H62N4O2 and a molecular weight of 606.94 g/mol. Its IUPAC name is N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide.

Molecular Properties

Compound NameN-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide
PubChem CID139955775
Molecular FormulaC38H62N4O2
Molecular Weight606.94 g/mol
Exact Mass606.49
IUPAC NameN-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide
SMILESCCCCCCNCN(CCCCC)C(=O)c1ccc(-c2ccc(C(=O)N(CCCCC)CNCCCCCC)cc2)cc1
InChIInChI=1S/C38H62N4O2/c1-5-9-13-15-27-39-31-41(29-17-11-7-3)37(43)35-23-19-33(20-24-35)34-21-25-36(26-22-34)38(44)42(30-18-12-8-4)32-40-28-16-14-10-6-2/h19-26,39-40H,5-18,27-32H2,1-4H3
InChIKeyHJJCRORWVLASCP-UHFFFAOYSA-N
XLogP8.87
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

formaldehyde;N-hexyl-4-[(4-hydroxybutylamino)methyl]-N-pentylbenzamide;methanol
CID 142267477
4-formyl-N-hexyl-N-pentylbenzamide
CID 59994993
4-ethyl-N,N-dihexylbenzamide
CID 533235
4-amino-N,N-didodecylbenzamide
CID 5077826
N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide
CID 139954652
4-(dioctadecylcarbamoyl)benzenesulfonic acid
CID 126642687
N-ethyl-4-hydroxy-N-tridecylbenzamide
CID 169026642
N-butyl-N-decyl-4-ethylbenzamide
CID 91714679
N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139954884
N-[3-[heptyl(hexyl)amino]propyl]-4-[4-[3-[heptyl(hexyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955686
N-[3-[octyl(pentyl)amino]propyl]-4-[4-[3-[octyl(pentyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139956044
N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139954407

Frequently Asked Questions

What is the IUPAC name of N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide?
The IUPAC name of N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide (CID 139955775) is N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide.
What is the SMILES notation for N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide?
The canonical SMILES for N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide is CCCCCCNCN(CCCCC)C(=O)c1ccc(-c2ccc(C(=O)N(CCCCC)CNCCCCCC)cc2)cc1.
What is the InChIKey of N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide?
The InChIKey is HJJCRORWVLASCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N4O2/c1-5-9-13-15-27-39-31-41(29-17-11-7-3)37(43)35-23-19-33(20-24-35)34-21-25-36(26-22-34)38(44)42(30-18-12-8-4)32-40-28-16-14-10-6-2/h19-26,39-40H,5-18,27-32H2,1-4H3.
What are the key properties of N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide?
N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide has a molecular weight of 606.94 g/mol, XLogP of 8.87, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide is sourced from PubChem (CID 139955775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).