1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide

C36H66N4O2 — CID 139952652

IUPAC1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
SMILESCCCCCCCCCN(CC)CCN(C)C(=O)c1ccc(C(=O)N(C)CCN(CC)CCCCCCCCC)cc1
InChIInChI=1S/C36H66N4O2/c1-7-11-13-15-17-19-21-27-39(9-3)31-29-37(5)35(41)33-23-25-34(26-24-33)36(42)38(6)30-32-40(10-4)28-22-20-18-16-14-12-8-2/h23-26H,7-22,27-32H2,1-6H3
InChIKeyFGWBPCITCMNTOT-UHFFFAOYSA-N
MW586.95 g/mol
LogP7.98
Rot. Bonds26

About 1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide

1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide (PubChem CID 139952652) has the molecular formula C36H66N4O2 and a molecular weight of 586.95 g/mol. Its IUPAC name is 1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
PubChem CID139952652
Molecular FormulaC36H66N4O2
Molecular Weight586.95 g/mol
Exact Mass586.52
IUPAC Name1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
SMILESCCCCCCCCCN(CC)CCN(C)C(=O)c1ccc(C(=O)N(C)CCN(CC)CCCCCCCCC)cc1
InChIInChI=1S/C36H66N4O2/c1-7-11-13-15-17-19-21-27-39(9-3)31-29-37(5)35(41)33-23-25-34(26-24-33)36(42)38(6)30-32-40(10-4)28-22-20-18-16-14-12-8-2/h23-26H,7-22,27-32H2,1-6H3
InChIKeyFGWBPCITCMNTOT-UHFFFAOYSA-N
XLogP7.98
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.95
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[2-[ethyl(heptyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 139953556
4-iodo-N-methyl-N-pentylbenzamide
CID 61400602
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705
N-butyl-4-(diethylamino)-N-methylbenzamide
CID 78796145
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
N-(5-bromopentyl)-N,4-dimethylbenzamide
CID 107206029
4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane
CID 142267550
3-fluoro-4-hydroxy-N-methyl-N-octylbenzamide
CID 175536796
N-ethyl-4-hydroxy-N-tridecylbenzamide
CID 169026642
1-N,3-N-bis[2-[ethyl(octyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952425
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 1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide (CID 139952652) is 1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide is CCCCCCCCCN(CC)CCN(C)C(=O)c1ccc(C(=O)N(C)CCN(CC)CCCCCCCCC)cc1.
What is the InChIKey of 1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
The InChIKey is FGWBPCITCMNTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N4O2/c1-7-11-13-15-17-19-21-27-39(9-3)31-29-37(5)35(41)33-23-25-34(26-24-33)36(42)38(6)30-32-40(10-4)28-22-20-18-16-14-12-8-2/h23-26H,7-22,27-32H2,1-6H3.
What are the key properties of 1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide has a molecular weight of 586.95 g/mol, XLogP of 7.98, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 139952652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).