N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide

C15H26N2O3 — CID 50936438

IUPACN'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide
SMILESCCONC(=O)CC(=O)N[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H26N2O3/c1-5-20-17-13(19)9-12(18)16-11-8-10-6-7-15(11,4)14(10,2)3/h10-11H,5-9H2,1-4H3,(H,16,18)(H,17,19)/t10-,11-,15+/m0/s1
InChIKeyRPXWSYIGQMXSEW-ZIBATOQPSA-N
MW282.38 g/mol
LogP1.78
Rot. Bonds5

About N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide

N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide (PubChem CID 50936438) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide.

Molecular Properties

Compound NameN'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide
PubChem CID50936438
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC NameN'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide
SMILESCCONC(=O)CC(=O)N[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H26N2O3/c1-5-20-17-13(19)9-12(18)16-11-8-10-6-7-15(11,4)14(10,2)3/h10-11H,5-9H2,1-4H3,(H,16,18)(H,17,19)/t10-,11-,15+/m0/s1
InChIKeyRPXWSYIGQMXSEW-ZIBATOQPSA-N
XLogP1.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide with MolForge

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Related Compounds

ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate
CID 60660753
2-amino-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide;hydrochloride
CID 119264698
2-bromo-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 102074730
ethyl N-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]carbamate
CID 99952297
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoic acid
CID 906419
dimethyl-[3-oxo-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propyl]azanium
CID 23350702
dimethyl-[3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propyl]azanium
CID 7376088
4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
CID 40569957
3-(dimethylamino)-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
CID 917528
2-hydroxyethyl N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 79345179
3-propan-2-yloxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 71942366
3-(propan-2-ylamino)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 60853984

Frequently Asked Questions

What is the IUPAC name of N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide?
The IUPAC name of N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide (CID 50936438) is N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide.
What is the SMILES notation for N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide?
The canonical SMILES for N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide is CCONC(=O)CC(=O)N[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide?
The InChIKey is RPXWSYIGQMXSEW-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-5-20-17-13(19)9-12(18)16-11-8-10-6-7-15(11,4)14(10,2)3/h10-11H,5-9H2,1-4H3,(H,16,18)(H,17,19)/t10-,11-,15+/m0/s1.
What are the key properties of N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide?
N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide has a molecular weight of 282.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide is sourced from PubChem (CID 50936438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).