N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide

C43H55N3O2 — CID 159020862

IUPACN'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide
SMILESCC(C)CC(C)N(C(=O)CCCCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)CC(C)C)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C43H55N3O2/c1-32(2)29-34(5)45(40-25-21-37(22-26-40)31-36-15-9-7-10-16-36)42(47)19-13-14-20-43(48)46(35(6)30-33(3)4)41-27-23-39(24-28-41)44-38-17-11-8-12-18-38/h7-12,15-18,21-28,32-35,44H,13-14,19-20,29-31H2,1-6H3
InChIKeyJTRGICKDOHLPDY-UHFFFAOYSA-N
MW645.93 g/mol
LogP10.82
Rot. Bonds17

About N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide

N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide (PubChem CID 159020862) has the molecular formula C43H55N3O2 and a molecular weight of 645.93 g/mol. Its IUPAC name is N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide.

Molecular Properties

Compound NameN'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide
PubChem CID159020862
Molecular FormulaC43H55N3O2
Molecular Weight645.93 g/mol
Exact Mass645.43
IUPAC NameN'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide
SMILESCC(C)CC(C)N(C(=O)CCCCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)CC(C)C)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C43H55N3O2/c1-32(2)29-34(5)45(40-25-21-37(22-26-40)31-36-15-9-7-10-16-36)42(47)19-13-14-20-43(48)46(35(6)30-33(3)4)41-27-23-39(24-28-41)44-38-17-11-8-12-18-38/h7-12,15-18,21-28,32-35,44H,13-14,19-20,29-31H2,1-6H3
InChIKeyJTRGICKDOHLPDY-UHFFFAOYSA-N
XLogP10.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.93
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-anilinophenyl)methyl]phenyl]-4-benzylaniline
CID 159021817
4-N,4-N-diphenyl-1-N-[4-[[4-[4-[[4-(N-phenylanilino)phenyl]methyl]anilino]phenyl]methyl]phenyl]benzene-1,4-diamine
CID 162039964
4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid
CID 158324844
4-(2,4-dimethylpentyl)-N-phenylaniline
CID 71054537
2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504871
4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane
CID 161074817
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate
CID 55734686
9-oxo-N-phenyl-N-propan-2-yldecanamide
CID 70913748
N-[4-(4-anilinophenyl)-3-methylbutan-2-yl]-4-benzylaniline
CID 157120065
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenylacetamide
CID 112988673
N-(4-anilinophenyl)-2-(oxan-4-yl)-N-propan-2-ylacetamide
CID 166209237
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate
CID 159675633

Frequently Asked Questions

What is the IUPAC name of N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide?
The IUPAC name of N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide (CID 159020862) is N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide.
What is the SMILES notation for N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide?
The canonical SMILES for N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide is CC(C)CC(C)N(C(=O)CCCCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)CC(C)C)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide?
The InChIKey is JTRGICKDOHLPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N3O2/c1-32(2)29-34(5)45(40-25-21-37(22-26-40)31-36-15-9-7-10-16-36)42(47)19-13-14-20-43(48)46(35(6)30-33(3)4)41-27-23-39(24-28-41)44-38-17-11-8-12-18-38/h7-12,15-18,21-28,32-35,44H,13-14,19-20,29-31H2,1-6H3.
What are the key properties of N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide?
N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide has a molecular weight of 645.93 g/mol, XLogP of 10.82, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-anilinophenyl)-N-(4-benzylphenyl)-N,N'-bis(4-methylpentan-2-yl)hexanediamide is sourced from PubChem (CID 159020862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).