4-(3-methylphenyl)hepta-2,5-dienediamide

C14H16N2O2 — CID 54086053

IUPAC4-(3-methylphenyl)hepta-2,5-dienediamide
SMILESCc1cccc(C(C=CC(N)=O)C=CC(N)=O)c1
InChIInChI=1S/C14H16N2O2/c1-10-3-2-4-12(9-10)11(5-7-13(15)17)6-8-14(16)18/h2-9,11H,1H3,(H2,15,17)(H2,16,18)
InChIKeyMQNPRZDCVMIKQS-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.16
Rot. Bonds5

About 4-(3-methylphenyl)hepta-2,5-dienediamide

4-(3-methylphenyl)hepta-2,5-dienediamide (PubChem CID 54086053) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(3-methylphenyl)hepta-2,5-dienediamide.

Molecular Properties

Compound Name4-(3-methylphenyl)hepta-2,5-dienediamide
PubChem CID54086053
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-(3-methylphenyl)hepta-2,5-dienediamide
SMILESCc1cccc(C(C=CC(N)=O)C=CC(N)=O)c1
InChIInChI=1S/C14H16N2O2/c1-10-3-2-4-12(9-10)11(5-7-13(15)17)6-8-14(16)18/h2-9,11H,1H3,(H2,15,17)(H2,16,18)
InChIKeyMQNPRZDCVMIKQS-UHFFFAOYSA-N
XLogP1.16
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide
CID 170877400
(2E,5E)-4-(3-methoxyphenyl)hepta-2,5-dienediamide
CID 170877403
2-aminooxy-2-(3-methylphenyl)acetic acid
CID 105439252
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
1,1-bis(3-methylphenyl)propan-2-one;ethane
CID 145153760
(2S)-2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]propanamide
CID 81361090
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81360481
2-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 21157108
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)hepta-2,5-dienediamide?
The IUPAC name of 4-(3-methylphenyl)hepta-2,5-dienediamide (CID 54086053) is 4-(3-methylphenyl)hepta-2,5-dienediamide.
What is the SMILES notation for 4-(3-methylphenyl)hepta-2,5-dienediamide?
The canonical SMILES for 4-(3-methylphenyl)hepta-2,5-dienediamide is Cc1cccc(C(C=CC(N)=O)C=CC(N)=O)c1.
What is the InChIKey of 4-(3-methylphenyl)hepta-2,5-dienediamide?
The InChIKey is MQNPRZDCVMIKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-3-2-4-12(9-10)11(5-7-13(15)17)6-8-14(16)18/h2-9,11H,1H3,(H2,15,17)(H2,16,18).
What are the key properties of 4-(3-methylphenyl)hepta-2,5-dienediamide?
4-(3-methylphenyl)hepta-2,5-dienediamide has a molecular weight of 244.29 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)hepta-2,5-dienediamide is sourced from PubChem (CID 54086053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).