(2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide

C19H25ClN2O2 — CID 98906702

IUPAC(2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
SMILESC/C(=N\NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C19H25ClN2O2/c1-11-8-16(20)6-7-18(11)24-13(3)19(23)22-21-12(2)17-10-14-4-5-15(17)9-14/h6-8,13-15,17H,4-5,9-10H2,1-3H3,(H,22,23)/b21-12+/t13-,14-,15-,17-/m1/s1
InChIKeyDRNISQFRIZSJKT-SDGBZKFCSA-N
MW348.87 g/mol
LogP4.34
Rot. Bonds5

About (2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide

(2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide (PubChem CID 98906702) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is (2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
PubChem CID98906702
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name(2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
SMILESC/C(=N\NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C19H25ClN2O2/c1-11-8-16(20)6-7-18(11)24-13(3)19(23)22-21-12(2)17-10-14-4-5-15(17)9-14/h6-8,13-15,17H,4-5,9-10H2,1-3H3,(H,22,23)/b21-12+/t13-,14-,15-,17-/m1/s1
InChIKeyDRNISQFRIZSJKT-SDGBZKFCSA-N
XLogP4.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide
CID 4165286
N-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2,4-dichlorobenzamide
CID 129439872
N-[(Z)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2,4-dichlorobenzamide
CID 6949140
N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 98293049
2-(4-chloro-2-methylphenoxy)-N-[1-(2-chlorophenyl)ethylideneamino]propanamide
CID 3390414
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
N-[1-(4-bromophenyl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3534165
2-(4-chloro-2-methylphenoxy)-N-cycloheptylpropanamide
CID 2932831
2-(4-chloro-2-methylphenoxy)-N-(1-thiophen-2-ylethylideneamino)propanamide
CID 5122020
(2R)-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 98193770
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-3,4-dimethoxybenzamide
CID 7459310
N-[1-(3-aminophenyl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 4527145

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide?
The IUPAC name of (2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide (CID 98906702) is (2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide?
The canonical SMILES for (2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide is C/C(=N\NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide?
The InChIKey is DRNISQFRIZSJKT-SDGBZKFCSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-11-8-16(20)6-7-18(11)24-13(3)19(23)22-21-12(2)17-10-14-4-5-15(17)9-14/h6-8,13-15,17H,4-5,9-10H2,1-3H3,(H,22,23)/b21-12+/t13-,14-,15-,17-/m1/s1.
What are the key properties of (2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide?
(2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide has a molecular weight of 348.87 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(E)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide is sourced from PubChem (CID 98906702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).