N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide

C20H34N2O — CID 7261361

IUPACN-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide
SMILESC/C(=N\NC(=O)C1CCC(C(C)(C)C)CC1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H34N2O/c1-13(18-12-14-5-6-16(18)11-14)21-22-19(23)15-7-9-17(10-8-15)20(2,3)4/h14-18H,5-12H2,1-4H3,(H,22,23)/b21-13+/t14-,15?,16-,17?,18-/m0/s1
InChIKeyFJKGFTBWQSAQEC-YOHRNGDVSA-N
MW318.51 g/mol
LogP4.77
Rot. Bonds3

About N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide

N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide (PubChem CID 7261361) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide
PubChem CID7261361
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC NameN-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide
SMILESC/C(=N\NC(=O)C1CCC(C(C)(C)C)CC1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H34N2O/c1-13(18-12-14-5-6-16(18)11-14)21-22-19(23)15-7-9-17(10-8-15)20(2,3)4/h14-18H,5-12H2,1-4H3,(H,22,23)/b21-13+/t14-,15?,16-,17?,18-/m0/s1
InChIKeyFJKGFTBWQSAQEC-YOHRNGDVSA-N
XLogP4.77
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]butanediamide
CID 3254874
ethyl N-[(Z)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]carbamate
CID 7112571
[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea
CID 92526529
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
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 7308856
N-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 129440050
N-[(Z)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-3,4,5-trimethoxybenzamide
CID 7256309
N-[(Z)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-3-bromobenzamide
CID 11895622
N-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2,4-dichlorobenzamide
CID 129439872

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide (CID 7261361) is N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide is C/C(=N\NC(=O)C1CCC(C(C)(C)C)CC1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide?
The InChIKey is FJKGFTBWQSAQEC-YOHRNGDVSA-N. The full InChI is InChI=1S/C20H34N2O/c1-13(18-12-14-5-6-16(18)11-14)21-22-19(23)15-7-9-17(10-8-15)20(2,3)4/h14-18H,5-12H2,1-4H3,(H,22,23)/b21-13+/t14-,15?,16-,17?,18-/m0/s1.
What are the key properties of N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide?
N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide has a molecular weight of 318.51 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-tert-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 7261361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).