ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide

C13H22N2O — CID 143678060

IUPACethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide
SMILESCC.CC(=O)N(C)CC1=CC=CCC(C)=N1
InChIInChI=1S/C11H16N2O.C2H6/c1-9-6-4-5-7-11(12-9)8-13(3)10(2)14;1-2/h4-5,7H,6,8H2,1-3H3;1-2H3
InChIKeyDISFXHUPKSHJPO-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.80
Rot. Bonds2

About ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide

ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide (PubChem CID 143678060) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide.

Molecular Properties

Compound Nameethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide
PubChem CID143678060
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Nameethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide
SMILESCC.CC(=O)N(C)CC1=CC=CCC(C)=N1
InChIInChI=1S/C11H16N2O.C2H6/c1-9-6-4-5-7-11(12-9)8-13(3)10(2)14;1-2/h4-5,7H,6,8H2,1-3H3;1-2H3
InChIKeyDISFXHUPKSHJPO-UHFFFAOYSA-N
XLogP2.80
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-5-[(1Z)-buta-1,3-dienyl]-4,7-dimethyl-2H-1,4-diazepin-3-one
CID 141891868
N-[(Z)-4-methyliminopent-2-en-2-yl]-N-prop-2-enylacetamide
CID 143494106
ethane;N-methyl-N-[(7-methyl-4H-azepin-2-yl)methyl]acetamide
CID 143678107
N-[(2-methyl-3H-azepin-7-yl)methyl]propanamide
CID 146416634
N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide
CID 143678061
N-methyl-N-[(7-methyl-4H-azepin-2-yl)methyl]acetamide
CID 143678108

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide?
The IUPAC name of ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide (CID 143678060) is ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide.
What is the SMILES notation for ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide?
The canonical SMILES for ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide is CC.CC(=O)N(C)CC1=CC=CCC(C)=N1.
What is the InChIKey of ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide?
The InChIKey is DISFXHUPKSHJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.C2H6/c1-9-6-4-5-7-11(12-9)8-13(3)10(2)14;1-2/h4-5,7H,6,8H2,1-3H3;1-2H3.
What are the key properties of ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide?
ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide has a molecular weight of 222.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-[(2-methyl-3H-azepin-7-yl)methyl]acetamide is sourced from PubChem (CID 143678060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).