4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide

C21H29N3O3 — CID 23327938

IUPAC4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCC(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)cc1
InChIInChI=1S/C21H29N3O3/c1-5-27-16-8-6-14(7-9-16)19(26)22-13-18(25)24-23-17-12-15-10-11-21(17,4)20(15,2)3/h6-9,15H,5,10-13H2,1-4H3,(H,22,26)(H,24,25)/b23-17-/t15-,21-/m1/s1
InChIKeyMETICYYNUDPNHG-QJWKYJBVSA-N
MW371.48 g/mol
LogP3.13
Rot. Bonds6

About 4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide

4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide (PubChem CID 23327938) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
PubChem CID23327938
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCC(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)cc1
InChIInChI=1S/C21H29N3O3/c1-5-27-16-8-6-14(7-9-16)19(26)22-13-18(25)24-23-17-12-15-10-11-21(17,4)20(15,2)3/h6-9,15H,5,10-13H2,1-4H3,(H,22,26)(H,24,25)/b23-17-/t15-,21-/m1/s1
InChIKeyMETICYYNUDPNHG-QJWKYJBVSA-N
XLogP3.13
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.13
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

4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 9371123
4-bromo-N-[2-oxo-2-[(2E)-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 9371020
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23350614
N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 170838336
ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
CID 9370610
tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate
CID 9371997
3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23314749
4-ethoxy-N-(2-hydrazinyl-2-oxoethyl)benzamide
CID 17349908
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6179591
3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699452
N-[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-ethoxybenzamide
CID 55478443
5-propyl-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-3-carboxamide
CID 98299340

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide?
The IUPAC name of 4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide (CID 23327938) is 4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide is CCOc1ccc(C(=O)NCC(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide?
The InChIKey is METICYYNUDPNHG-QJWKYJBVSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-27-16-8-6-14(7-9-16)19(26)22-13-18(25)24-23-17-12-15-10-11-21(17,4)20(15,2)3/h6-9,15H,5,10-13H2,1-4H3,(H,22,26)(H,24,25)/b23-17-/t15-,21-/m1/s1.
What are the key properties of 4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide?
4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide has a molecular weight of 371.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 23327938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).