N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide

C22H34N2O2 — CID 101389995

IUPACN-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1ccccc1)C(C)(CCCCC)C(=O)NC(C)(C)C
InChIInChI=1S/C22H34N2O2/c1-7-9-13-16-22(6,20(26)23-21(3,4)5)24(17-8-2)19(25)18-14-11-10-12-15-18/h8,10-12,14-15H,2,7,9,13,16-17H2,1,3-6H3,(H,23,26)
InChIKeyCTFTYHIDMJETTC-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.57
Rot. Bonds9

About N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide

N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide (PubChem CID 101389995) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide
PubChem CID101389995
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC NameN-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1ccccc1)C(C)(CCCCC)C(=O)NC(C)(C)C
InChIInChI=1S/C22H34N2O2/c1-7-9-13-16-22(6,20(26)23-21(3,4)5)24(17-8-2)19(25)18-14-11-10-12-15-18/h8,10-12,14-15H,2,7,9,13,16-17H2,1,3-6H3,(H,23,26)
InChIKeyCTFTYHIDMJETTC-UHFFFAOYSA-N
XLogP4.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide?
The IUPAC name of N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide (CID 101389995) is N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide?
The canonical SMILES for N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide is C=CCN(C(=O)c1ccccc1)C(C)(CCCCC)C(=O)NC(C)(C)C.
What is the InChIKey of N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide?
The InChIKey is CTFTYHIDMJETTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-7-9-13-16-22(6,20(26)23-21(3,4)5)24(17-8-2)19(25)18-14-11-10-12-15-18/h8,10-12,14-15H,2,7,9,13,16-17H2,1,3-6H3,(H,23,26).
What are the key properties of N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide?
N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide has a molecular weight of 358.53 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-2-methyl-1-oxoheptan-2-yl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 101389995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).