N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide

C16H17NO — CID 142217496

IUPACN-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2=CC3CC3C=C2)cc1
InChIInChI=1S/C16H17NO/c1-11-2-5-13(6-3-11)16(18)17-10-12-4-7-14-9-15(14)8-12/h2-8,14-15H,9-10H2,1H3,(H,17,18)
InChIKeyNDIKDZVPHRTIAA-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.86
Rot. Bonds3

About N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide

N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide (PubChem CID 142217496) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide
PubChem CID142217496
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC NameN-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2=CC3CC3C=C2)cc1
InChIInChI=1S/C16H17NO/c1-11-2-5-13(6-3-11)16(18)17-10-12-4-7-14-9-15(14)8-12/h2-8,14-15H,9-10H2,1H3,(H,17,18)
InChIKeyNDIKDZVPHRTIAA-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide
CID 98819419
N-[2-(cyclopropylamino)ethyl]-4-methylbenzamide
CID 62662954
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
3-[2-[4-(4-methylphenyl)phenyl]prop-1-enyl]bicyclo[4.1.0]hepta-2,4-diene
CID 143126378
N-[2-[(3,5-dimethylcyclohexyl)amino]ethyl]-4-methylbenzamide
CID 64751228
N-[2-[(3-aminocyclobutyl)amino]ethyl]-4-methylbenzamide
CID 80560795
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180653
N-[(4-methylphenyl)methyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044864
4-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 110738921
N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide
CID 23306320
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171

Frequently Asked Questions

What is the IUPAC name of N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide?
The IUPAC name of N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide (CID 142217496) is N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide.
What is the SMILES notation for N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide?
The canonical SMILES for N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide is Cc1ccc(C(=O)NCC2=CC3CC3C=C2)cc1.
What is the InChIKey of N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide?
The InChIKey is NDIKDZVPHRTIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-11-2-5-13(6-3-11)16(18)17-10-12-4-7-14-9-15(14)8-12/h2-8,14-15H,9-10H2,1H3,(H,17,18).
What are the key properties of N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide?
N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide has a molecular weight of 239.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-4-methylbenzamide is sourced from PubChem (CID 142217496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).