N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide

C18H26N2O2 — CID 50950554

IUPACN-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide
SMILESCC/C=C/CC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1C
InChIInChI=1S/C18H26N2O2/c1-6-7-8-12-16(21)19-15-11-9-10-14(13(15)2)17(22)20-18(3,4)5/h7-11H,6,12H2,1-5H3,(H,19,21)(H,20,22)/b8-7+
InChIKeyLJWSZLFCNMGUQR-BQYQJAHWSA-N
MW302.42 g/mol
LogP3.82
Rot. Bonds5

About N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide

N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide (PubChem CID 50950554) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide
PubChem CID50950554
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC NameN-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide
SMILESCC/C=C/CC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1C
InChIInChI=1S/C18H26N2O2/c1-6-7-8-12-16(21)19-15-11-9-10-14(13(15)2)17(22)20-18(3,4)5/h7-11H,6,12H2,1-5H3,(H,19,21)(H,20,22)/b8-7+
InChIKeyLJWSZLFCNMGUQR-BQYQJAHWSA-N
XLogP3.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide
CID 169356943
N-tert-butyl-3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbenzamide
CID 131899695
N-tert-butyl-3-(methanesulfonamido)-2-methylbenzamide
CID 41448856
2-(4-aminobutanoylamino)-N-tert-butylbenzamide
CID 119280575
N'-tert-butyl-N-(2,3-dimethylphenyl)propanediamide
CID 108951456
3-[[2-(tert-butylamino)acetyl]amino]-2-methylbenzamide
CID 78987092
N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide
CID 50963284
N'-tert-butyl-N-(3-chloro-2-methylphenyl)propanediamide
CID 108951471
N-quinolin-8-ylhex-3-enamide
CID 151663814
N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-3-chloropyridine-4-carboxamide
CID 131914327
3-[3-(ethylamino)propanoylamino]-N,2-dimethylbenzamide
CID 62835659
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide?
The IUPAC name of N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide (CID 50950554) is N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide.
What is the SMILES notation for N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide?
The canonical SMILES for N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide is CC/C=C/CC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1C.
What is the InChIKey of N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide?
The InChIKey is LJWSZLFCNMGUQR-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-6-7-8-12-16(21)19-15-11-9-10-14(13(15)2)17(22)20-18(3,4)5/h7-11H,6,12H2,1-5H3,(H,19,21)(H,20,22)/b8-7+.
What are the key properties of N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide?
N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide has a molecular weight of 302.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 50950554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).