3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide

C16H22N2O2 — CID 109050938

IUPAC3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide
SMILESC=CCNC(=O)c1cccc(C(=O)N(C)CCCC)c1
InChIInChI=1S/C16H22N2O2/c1-4-6-11-18(3)16(20)14-9-7-8-13(12-14)15(19)17-10-5-2/h5,7-9,12H,2,4,6,10-11H2,1,3H3,(H,17,19)
InChIKeyRJYHNOTXEKAFID-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.47
Rot. Bonds7

About 3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide

3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide (PubChem CID 109050938) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide
PubChem CID109050938
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide
SMILESC=CCNC(=O)c1cccc(C(=O)N(C)CCCC)c1
InChIInChI=1S/C16H22N2O2/c1-4-6-11-18(3)16(20)14-9-7-8-13(12-14)15(19)17-10-5-2/h5,7-9,12H,2,4,6,10-11H2,1,3H3,(H,17,19)
InChIKeyRJYHNOTXEKAFID-UHFFFAOYSA-N
XLogP2.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-butyl-3-N,3-N-diethyl-1-N-methylbenzene-1,3-dicarboxamide
CID 109055821
3-N-butyl-1-N-(2,6-difluorophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056441
3-N-butyl-3-N-methyl-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109056374
3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056438
N-butyl-3-carbamothioyl-N-methylbenzamide
CID 24696924
3-N-butyl-1-N-(3,4-dimethylphenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056365
3-N-butyl-1-N-[(3,4-dimethoxyphenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109055697
1-N-butyl-3-N-ethyl-1-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109056371
1-N,3-N-bis[2-(dibutylamino)ethyl]benzene-1,3-dicarboxamide
CID 139956379
3-ethoxy-N-prop-2-enylbenzamide
CID 4957446
1-N,3-N,5-N-tris(prop-2-enyl)benzene-1,3,5-tricarboxamide
CID 54451991
3-N-butyl-1-N-(2,5-dimethoxyphenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056400

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide (CID 109050938) is 3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide is C=CCNC(=O)c1cccc(C(=O)N(C)CCCC)c1.
What is the InChIKey of 3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide?
The InChIKey is RJYHNOTXEKAFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-6-11-18(3)16(20)14-9-7-8-13(12-14)15(19)17-10-5-2/h5,7-9,12H,2,4,6,10-11H2,1,3H3,(H,17,19).
What are the key properties of 3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide?
3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide has a molecular weight of 274.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 109050938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).