N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide

C28H34N4O2 — CID 6321551

IUPACN,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide
SMILESCC(/C=C/c1ccccc1)=N/NC(=O)CCCCCCC(=O)N/N=C(C)\C=C\c1ccccc1
InChIInChI=1S/C28H34N4O2/c1-23(19-21-25-13-7-5-8-14-25)29-31-27(33)17-11-3-4-12-18-28(34)32-30-24(2)20-22-26-15-9-6-10-16-26/h5-10,13-16,19-22H,3-4,11-12,17-18H2,1-2H3,(H,31,33)(H,32,34)/b21-19+,22-20+,29-23-,30-24-
InChIKeyIBVRVFSLMRAXPQ-SIGOQMLPSA-N
MW458.61 g/mol
LogP5.74
Rot. Bonds13

About N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide

N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide (PubChem CID 6321551) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide.

Molecular Properties

Compound NameN,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide
PubChem CID6321551
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide
SMILESCC(/C=C/c1ccccc1)=N/NC(=O)CCCCCCC(=O)N/N=C(C)\C=C\c1ccccc1
InChIInChI=1S/C28H34N4O2/c1-23(19-21-25-13-7-5-8-14-25)29-31-27(33)17-11-3-4-12-18-28(34)32-30-24(2)20-22-26-15-9-6-10-16-26/h5-10,13-16,19-22H,3-4,11-12,17-18H2,1-2H3,(H,31,33)(H,32,34)/b21-19+,22-20+,29-23-,30-24-
InChIKeyIBVRVFSLMRAXPQ-SIGOQMLPSA-N
XLogP5.74
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.74
H-Bond Donors ≤ 52
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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Related Compounds

N-[2-oxo-2-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]dodecanamide
CID 6156421
N-[2-oxo-2-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]tetradecanamide
CID 51060660
4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 129437818
N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate
CID 7072066
2-(2,6-dimethylphenoxy)-N-(4-phenylbut-3-en-2-ylideneamino)acetamide
CID 4599230
1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea
CID 5466074
2-chloro-N-[2-oxo-2-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]benzamide
CID 6042340
2-chloro-N-[2-oxo-2-[2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]benzamide
CID 129441454
2-chloro-N-[2-oxo-2-[2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]benzamide
CID 15945772
2,2-diphenyl-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 129431826
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide?
The IUPAC name of N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide (CID 6321551) is N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide.
What is the SMILES notation for N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide?
The canonical SMILES for N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide is CC(/C=C/c1ccccc1)=N/NC(=O)CCCCCCC(=O)N/N=C(C)\C=C\c1ccccc1.
What is the InChIKey of N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide?
The InChIKey is IBVRVFSLMRAXPQ-SIGOQMLPSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-23(19-21-25-13-7-5-8-14-25)29-31-27(33)17-11-3-4-12-18-28(34)32-30-24(2)20-22-26-15-9-6-10-16-26/h5-10,13-16,19-22H,3-4,11-12,17-18H2,1-2H3,(H,31,33)(H,32,34)/b21-19+,22-20+,29-23-,30-24-.
What are the key properties of N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide?
N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide has a molecular weight of 458.61 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide is sourced from PubChem (CID 6321551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).