N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide

C22H34N4O2 — CID 3254874

IUPACN,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide
SMILESCC(=NNC(=O)CCC(=O)NN=C(C)C1CC2CCC1C2)C1CC2CCC1C2
InChIInChI=1S/C22H34N4O2/c1-13(19-11-15-3-5-17(19)9-15)23-25-21(27)7-8-22(28)26-24-14(2)20-12-16-4-6-18(20)10-16/h15-20H,3-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyROLLTMVEPZVOJN-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.62
Rot. Bonds7

About N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide

N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide (PubChem CID 3254874) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide.

Molecular Properties

Compound NameN,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide
PubChem CID3254874
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC NameN,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide
SMILESCC(=NNC(=O)CCC(=O)NN=C(C)C1CC2CCC1C2)C1CC2CCC1C2
InChIInChI=1S/C22H34N4O2/c1-13(19-11-15-3-5-17(19)9-15)23-25-21(27)7-8-22(28)26-24-14(2)20-12-16-4-6-18(20)10-16/h15-20H,3-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyROLLTMVEPZVOJN-UHFFFAOYSA-N
XLogP3.62
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(Z)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]carbamate
CID 7112571
N-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 129440050
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 7308856
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]-2-(4-chlorophenoxy)acetamide
CID 3454323
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]-2-(4-nitrophenyl)acetamide
CID 3296088
N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 98293049
[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea
CID 92526529
N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide
CID 7261361
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-hydroxybenzamide
CID 98659475
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]-2-methylbenzamide
CID 3604232
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]-2-fluorobenzamide
CID 4149105
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide
CID 98743453

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide?
The IUPAC name of N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide (CID 3254874) is N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide.
What is the SMILES notation for N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide?
The canonical SMILES for N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide is CC(=NNC(=O)CCC(=O)NN=C(C)C1CC2CCC1C2)C1CC2CCC1C2.
What is the InChIKey of N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide?
The InChIKey is ROLLTMVEPZVOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-13(19-11-15-3-5-17(19)9-15)23-25-21(27)7-8-22(28)26-24-14(2)20-12-16-4-6-18(20)10-16/h15-20H,3-12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide?
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide has a molecular weight of 386.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide is sourced from PubChem (CID 3254874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).