N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide

C18H25NO — CID 125057199

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(CCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1C
InChIInChI=1S/C18H25NO/c1-12-3-4-14(9-13(12)2)6-8-18(20)19-17-11-15-5-7-16(17)10-15/h3-4,9,15-17H,5-8,10-11H2,1-2H3,(H,19,20)/t15-,16-,17-/m0/s1
InChIKeyBDOPXSCOYPXFEC-ULQDDVLXSA-N
MW271.40 g/mol
LogP3.54
Rot. Bonds4

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide (PubChem CID 125057199) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide
PubChem CID125057199
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(CCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1C
InChIInChI=1S/C18H25NO/c1-12-3-4-14(9-13(12)2)6-8-18(20)19-17-11-15-5-7-16(17)10-15/h3-4,9,15-17H,5-8,10-11H2,1-2H3,(H,19,20)/t15-,16-,17-/m0/s1
InChIKeyBDOPXSCOYPXFEC-ULQDDVLXSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methoxy-3-methylphenyl)propanamide
CID 133160744
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)propanamide
CID 41454328
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-propan-2-ylphenyl)propanamide
CID 41455014
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 95196204
N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine
CID 58270673
N-(2-bicyclo[2.2.1]heptanyl)-3-(2,4-dichlorophenyl)propanamide
CID 133225055
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dichlorophenyl)propanamide
CID 100605785
N-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)propanamide
CID 50946051
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-chlorophenyl)propanamide
CID 95118659
(2R)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethylphenoxy)propanamide
CID 124834114
2-(3,4-dimethylphenyl)-N-(2-methylcyclohexyl)acetamide
CID 18157580
N-(3,4-dimethylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 61309908

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide (CID 125057199) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide is Cc1ccc(CCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1C.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide?
The InChIKey is BDOPXSCOYPXFEC-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H25NO/c1-12-3-4-14(9-13(12)2)6-8-18(20)19-17-11-15-5-7-16(17)10-15/h3-4,9,15-17H,5-8,10-11H2,1-2H3,(H,19,20)/t15-,16-,17-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide has a molecular weight of 271.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 125057199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).