N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide

C13H21N3O — CID 67563016

IUPACN-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide
SMILESCC1=CCC=C(N(C)C(=O)CNC(C)C)C=N1
InChIInChI=1S/C13H21N3O/c1-10(2)14-9-13(17)16(4)12-7-5-6-11(3)15-8-12/h6-8,10,14H,5,9H2,1-4H3
InChIKeyFTERVCMVALKUMP-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.71
Rot. Bonds4

About N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide

N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide (PubChem CID 67563016) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide.

Molecular Properties

Compound NameN-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide
PubChem CID67563016
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide
SMILESCC1=CCC=C(N(C)C(=O)CNC(C)C)C=N1
InChIInChI=1S/C13H21N3O/c1-10(2)14-9-13(17)16(4)12-7-5-6-11(3)15-8-12/h6-8,10,14H,5,9H2,1-4H3
InChIKeyFTERVCMVALKUMP-UHFFFAOYSA-N
XLogP1.71
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide?
The IUPAC name of N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide (CID 67563016) is N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide.
What is the SMILES notation for N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide?
The canonical SMILES for N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide is CC1=CCC=C(N(C)C(=O)CNC(C)C)C=N1.
What is the InChIKey of N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide?
The InChIKey is FTERVCMVALKUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(2)14-9-13(17)16(4)12-7-5-6-11(3)15-8-12/h6-8,10,14H,5,9H2,1-4H3.
What are the key properties of N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide?
N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide has a molecular weight of 235.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methyl-4H-azepin-6-yl)-2-(propan-2-ylamino)acetamide is sourced from PubChem (CID 67563016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).