N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide

C20H28ClNO2 — CID 98606543

IUPACN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)ccc1Cl
InChIInChI=1S/C20H28ClNO2/c1-13-10-17(7-8-19(13)21)24-9-3-4-20(23)22-14(2)18-12-15-5-6-16(18)11-15/h7-8,10,14-16,18H,3-6,9,11-12H2,1-2H3,(H,22,23)/t14-,15+,16+,18+/m1/s1
InChIKeyKDRWISDSIVSYKX-CVYDXHPNSA-N
MW349.90 g/mol
LogP4.75
Rot. Bonds7

About N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide (PubChem CID 98606543) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide
PubChem CID98606543
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)ccc1Cl
InChIInChI=1S/C20H28ClNO2/c1-13-10-17(7-8-19(13)21)24-9-3-4-20(23)22-14(2)18-12-15-5-6-16(18)11-15/h7-8,10,14-16,18H,3-6,9,11-12H2,1-2H3,(H,22,23)/t14-,15+,16+,18+/m1/s1
InChIKeyKDRWISDSIVSYKX-CVYDXHPNSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chlorophenoxy)propanamide
CID 108802886
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
CID 120507285
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-chlorophenoxy)acetamide
CID 98408218
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(methylamino)butanamide
CID 60841318
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chlorophenoxy)acetamide
CID 129376161
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 3878614
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-2-chlorobenzamide
CID 4834741
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19450842

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide?
The IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide (CID 98606543) is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide?
The canonical SMILES for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide is Cc1cc(OCCCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)ccc1Cl.
What is the InChIKey of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide?
The InChIKey is KDRWISDSIVSYKX-CVYDXHPNSA-N. The full InChI is InChI=1S/C20H28ClNO2/c1-13-10-17(7-8-19(13)21)24-9-3-4-20(23)22-14(2)18-12-15-5-6-16(18)11-15/h7-8,10,14-16,18H,3-6,9,11-12H2,1-2H3,(H,22,23)/t14-,15+,16+,18+/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide?
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide has a molecular weight of 349.90 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide is sourced from PubChem (CID 98606543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).