N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide

C16H23N3O2 — CID 54834615

IUPACN-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide
SMILESC=CCNC(=O)CNc1ccc(C(=O)NC(C)CC)cc1
InChIInChI=1S/C16H23N3O2/c1-4-10-17-15(20)11-18-14-8-6-13(7-9-14)16(21)19-12(3)5-2/h4,6-9,12,18H,1,5,10-11H2,2-3H3,(H,17,20)(H,19,21)
InChIKeyPCKYFCVPCCUYKB-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.93
Rot. Bonds8

About N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide

N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide (PubChem CID 54834615) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide
PubChem CID54834615
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide
SMILESC=CCNC(=O)CNc1ccc(C(=O)NC(C)CC)cc1
InChIInChI=1S/C16H23N3O2/c1-4-10-17-15(20)11-18-14-8-6-13(7-9-14)16(21)19-12(3)5-2/h4,6-9,12,18H,1,5,10-11H2,2-3H3,(H,17,20)(H,19,21)
InChIKeyPCKYFCVPCCUYKB-UHFFFAOYSA-N
XLogP1.93
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.93
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-oxo-2-(prop-2-enylamino)ethyl]amino]-N-propan-2-ylbenzamide
CID 54840232
4-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide
CID 54834492
N-butan-2-yl-4-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]benzamide
CID 54834375
N-butan-2-yl-4-[[2-[4-(tert-butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54834376
4-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54834741
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]pentanediamide
CID 17201639
N-butan-2-yl-4-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]benzamide
CID 54834460
N-butan-2-yl-4-(propylamino)benzamide
CID 62171300
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]decanediamide
CID 17201350
N-butan-2-yl-4-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]benzamide
CID 54834432
4-[[2-(3-acetamidoanilino)acetyl]amino]-N-butan-2-ylbenzamide
CID 54831862

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide?
The IUPAC name of N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide (CID 54834615) is N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide is C=CCNC(=O)CNc1ccc(C(=O)NC(C)CC)cc1.
What is the InChIKey of N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide?
The InChIKey is PCKYFCVPCCUYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-10-17-15(20)11-18-14-8-6-13(7-9-14)16(21)19-12(3)5-2/h4,6-9,12,18H,1,5,10-11H2,2-3H3,(H,17,20)(H,19,21).
What are the key properties of N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide?
N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide has a molecular weight of 289.38 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide is sourced from PubChem (CID 54834615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).