4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid

C36H60N2O2 — CID 158324844

IUPAC4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid
SMILESCC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H24N2.C18H36O2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-12,14-15,19-20H,13H2,1-3H3;2-17H2,1H3,(H,19,20)
InChIKeyGPGYUCLLCSXTQN-UHFFFAOYSA-N
MW552.89 g/mol
LogP11.61
Rot. Bonds22

About 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid

4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid (PubChem CID 158324844) has the molecular formula C36H60N2O2 and a molecular weight of 552.89 g/mol. Its IUPAC name is 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid.

Molecular Properties

Compound Name4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid
PubChem CID158324844
Molecular FormulaC36H60N2O2
Molecular Weight552.89 g/mol
Exact Mass552.47
IUPAC Name4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid
SMILESCC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H24N2.C18H36O2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-12,14-15,19-20H,13H2,1-3H3;2-17H2,1H3,(H,19,20)
InChIKeyGPGYUCLLCSXTQN-UHFFFAOYSA-N
XLogP11.61
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
CID 129234717
4-N-(4-methylpentan-2-yl)-1-N-[4-(4-methylpentan-2-ylamino)phenyl]benzene-1,4-diamine
CID 10981440
(9R,10S)-10-anilino-9-hydroxyoctadecanoic acid
CID 98129974
cumene;octanoic acid
CID 174815768
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
4-methylpentanoic acid;octanoic acid
CID 88696485
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid?
The IUPAC name of 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid (CID 158324844) is 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid.
What is the SMILES notation for 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid?
The canonical SMILES for 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid is CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid?
The InChIKey is GPGYUCLLCSXTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2.C18H36O2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-12,14-15,19-20H,13H2,1-3H3;2-17H2,1H3,(H,19,20).
What are the key properties of 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid?
4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid has a molecular weight of 552.89 g/mol, XLogP of 11.61, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid is sourced from PubChem (CID 158324844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).