N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide

C42H70N4O2 — CID 139954407

IUPACN-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
SMILESCCCCCCCN(CCCCC)CCNC(=O)c1ccc(-c2ccc(C(=O)NCCN(CCCCC)CCCCCCC)cc2)cc1
InChIInChI=1S/C42H70N4O2/c1-5-9-13-15-19-33-45(31-17-11-7-3)35-29-43-41(47)39-25-21-37(22-26-39)38-23-27-40(28-24-38)42(48)44-30-36-46(32-18-12-8-4)34-20-16-14-10-6-2/h21-28H,5-20,29-36H2,1-4H3,(H,43,47)(H,44,48)
InChIKeyIHBQEVCOBBPNEB-UHFFFAOYSA-N
MW663.05 g/mol
LogP9.74
Rot. Bonds29

About N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide

N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide (PubChem CID 139954407) has the molecular formula C42H70N4O2 and a molecular weight of 663.05 g/mol. Its IUPAC name is N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
PubChem CID139954407
Molecular FormulaC42H70N4O2
Molecular Weight663.05 g/mol
Exact Mass662.55
IUPAC NameN-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
SMILESCCCCCCCN(CCCCC)CCNC(=O)c1ccc(-c2ccc(C(=O)NCCN(CCCCC)CCCCCCC)cc2)cc1
InChIInChI=1S/C42H70N4O2/c1-5-9-13-15-19-33-45(31-17-11-7-3)35-29-43-41(47)39-25-21-37(22-26-39)38-23-27-40(28-24-38)42(48)44-30-36-46(32-18-12-8-4)34-20-16-14-10-6-2/h21-28H,5-20,29-36H2,1-4H3,(H,43,47)(H,44,48)
InChIKeyIHBQEVCOBBPNEB-UHFFFAOYSA-N
XLogP9.74
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.05
LogP ≤ 59.74
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-[2-[butyl(octyl)amino]ethyl]-4-[4-[2-[butyl(octyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139955241
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-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955599
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581
N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide
CID 139954652
N-[(dipentylamino)methyl]-4-[4-[(dipentylamino)methylcarbamoyl]phenyl]benzamide
CID 139955623
1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide
CID 139956764
N-[2-[bis[2-[(4-methylbenzoyl)amino]ethyl]amino]ethyl]-4-methylbenzamide
CID 15462667
1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952505

Frequently Asked Questions

What is the IUPAC name of N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide (CID 139954407) is N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide is CCCCCCCN(CCCCC)CCNC(=O)c1ccc(-c2ccc(C(=O)NCCN(CCCCC)CCCCCCC)cc2)cc1.
What is the InChIKey of N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide?
The InChIKey is IHBQEVCOBBPNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N4O2/c1-5-9-13-15-19-33-45(31-17-11-7-3)35-29-43-41(47)39-25-21-37(22-26-39)38-23-27-40(28-24-38)42(48)44-30-36-46(32-18-12-8-4)34-20-16-14-10-6-2/h21-28H,5-20,29-36H2,1-4H3,(H,43,47)(H,44,48).
What are the key properties of N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide?
N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide has a molecular weight of 663.05 g/mol, XLogP of 9.74, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 139954407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).