4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide

C16H23N3O2 — CID 65230297

IUPAC4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(NC(=O)C(CN)C(C)C)cc1
InChIInChI=1S/C16H23N3O2/c1-4-9-18-15(20)12-5-7-13(8-6-12)19-16(21)14(10-17)11(2)3/h4-8,11,14H,1,9-10,17H2,2-3H3,(H,18,20)(H,19,21)
InChIKeyABVJEDDNVBZWDA-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.77
Rot. Bonds7

About 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide

4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide (PubChem CID 65230297) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide
PubChem CID65230297
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(NC(=O)C(CN)C(C)C)cc1
InChIInChI=1S/C16H23N3O2/c1-4-9-18-15(20)12-5-7-13(8-6-12)19-16(21)14(10-17)11(2)3/h4-8,11,14H,1,9-10,17H2,2-3H3,(H,18,20)(H,19,21)
InChIKeyABVJEDDNVBZWDA-UHFFFAOYSA-N
XLogP1.77
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-(2-hydroxyethyl)benzamide
CID 65225263
4-[(2,2-difluoroacetyl)amino]-N-prop-2-enylbenzamide
CID 103515175
4-[[3-(ethylamino)-2-methylpropanoyl]amino]-N-prop-2-enylbenzamide
CID 62853093
4-N-(4-acetamidophenyl)-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043595
4-hydrazinyl-N-prop-2-enylbenzamide
CID 138742315
4-[(2-amino-2-methylpropanoyl)amino]-N-prop-2-enylbenzamide
CID 61267193
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
N-prop-2-enyl-4-(propylcarbamoylamino)benzamide
CID 47265151
4-formamido-N-prop-2-enylbenzamide
CID 64992358
N-prop-2-enyl-4-(sulfamoylamino)benzamide
CID 112573721
N-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 62726927
2-hydroxyethyl N-[4-(prop-2-enylcarbamoyl)phenyl]carbamate
CID 79345304

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide (CID 65230297) is 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(NC(=O)C(CN)C(C)C)cc1.
What is the InChIKey of 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide?
The InChIKey is ABVJEDDNVBZWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-9-18-15(20)12-5-7-13(8-6-12)19-16(21)14(10-17)11(2)3/h4-8,11,14H,1,9-10,17H2,2-3H3,(H,18,20)(H,19,21).
What are the key properties of 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide?
4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide has a molecular weight of 289.38 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 65230297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).