N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide

C16H21N3O2 — CID 116676784

IUPACN-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide
SMILESCC(C(=O)NCCNC(=O)c1ccc(C)cc1)=C1CNC1
InChIInChI=1S/C16H21N3O2/c1-11-3-5-13(6-4-11)16(21)19-8-7-18-15(20)12(2)14-9-17-10-14/h3-6,17H,7-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyRJZCAYLOIAYJDK-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.76
Rot. Bonds5

About N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide

N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide (PubChem CID 116676784) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide
PubChem CID116676784
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide
SMILESCC(C(=O)NCCNC(=O)c1ccc(C)cc1)=C1CNC1
InChIInChI=1S/C16H21N3O2/c1-11-3-5-13(6-4-11)16(21)19-8-7-18-15(20)12(2)14-9-17-10-14/h3-6,17H,7-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyRJZCAYLOIAYJDK-UHFFFAOYSA-N
XLogP0.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Procarbazine
CID 4915
Procarbazine Hydrochloride
CID 9703
N-Methylbenzamide
CID 11954
1-(4-Benzoyl-1-piperazinyl)-1-propanone
CID 4223812
N-Propylbenzamide
CID 25354
Amylase
CID 71475145
AR-M1000390
CID 9841259
N-Ethylbenzamide
CID 11959
N-Butylbenzamide
CID 76024
1-Benzoylpiperazine
CID 762654
N-Benzoylbenzylamine
CID 73878
4-methyl-N-(2-phenylethyl)benzamide
CID 723105

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide (CID 116676784) is N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide is CC(C(=O)NCCNC(=O)c1ccc(C)cc1)=C1CNC1.
What is the InChIKey of N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide?
The InChIKey is RJZCAYLOIAYJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-3-5-13(6-4-11)16(21)19-8-7-18-15(20)12(2)14-9-17-10-14/h3-6,17H,7-10H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide?
N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide has a molecular weight of 287.36 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 116676784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).