N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide

C38H42N4O2 — CID 87949537

IUPACN,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide
SMILESCC(=NN(C(=O)CCCCC(=O)N(N=C(C)c1ccccc1)C(C)c1ccccc1)C(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H42N4O2/c1-29(33-19-9-5-10-20-33)39-41(31(3)35-23-13-7-14-24-35)37(43)27-17-18-28-38(44)42(32(4)36-25-15-8-16-26-36)40-30(2)34-21-11-6-12-22-34/h5-16,19-26,31-32H,17-18,27-28H2,1-4H3
InChIKeyCMIYTWHFLPMIBE-UHFFFAOYSA-N
MW586.78 g/mol
LogP8.57
Rot. Bonds13

About N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide

N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide (PubChem CID 87949537) has the molecular formula C38H42N4O2 and a molecular weight of 586.78 g/mol. Its IUPAC name is N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide.

Molecular Properties

Compound NameN,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide
PubChem CID87949537
Molecular FormulaC38H42N4O2
Molecular Weight586.78 g/mol
Exact Mass586.33
IUPAC NameN,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide
SMILESCC(=NN(C(=O)CCCCC(=O)N(N=C(C)c1ccccc1)C(C)c1ccccc1)C(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H42N4O2/c1-29(33-19-9-5-10-20-33)39-41(31(3)35-23-13-7-14-24-35)37(43)27-17-18-28-38(44)42(32(4)36-25-15-8-16-26-36)40-30(2)34-21-11-6-12-22-34/h5-16,19-26,31-32H,17-18,27-28H2,1-4H3
InChIKeyCMIYTWHFLPMIBE-UHFFFAOYSA-N
XLogP8.57
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide?
The IUPAC name of N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide (CID 87949537) is N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide.
What is the SMILES notation for N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide?
The canonical SMILES for N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide is CC(=NN(C(=O)CCCCC(=O)N(N=C(C)c1ccccc1)C(C)c1ccccc1)C(C)c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide?
The InChIKey is CMIYTWHFLPMIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O2/c1-29(33-19-9-5-10-20-33)39-41(31(3)35-23-13-7-14-24-35)37(43)27-17-18-28-38(44)42(32(4)36-25-15-8-16-26-36)40-30(2)34-21-11-6-12-22-34/h5-16,19-26,31-32H,17-18,27-28H2,1-4H3.
What are the key properties of N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide?
N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide has a molecular weight of 586.78 g/mol, XLogP of 8.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-phenylethyl)-N,N'-bis(1-phenylethylideneamino)hexanediamide is sourced from PubChem (CID 87949537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).