N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide

C13H20N2O — CID 143529181

IUPACN-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC1=CC=CN=CC1
InChIInChI=1S/C13H20N2O/c1-13(2,3)12(16)15-10-7-11-5-4-8-14-9-6-11/h4-5,8-9H,6-7,10H2,1-3H3,(H,15,16)
InChIKeyOOXGMHRCWCYMPR-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.45
Rot. Bonds3

About N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide

N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide (PubChem CID 143529181) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide
PubChem CID143529181
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC NameN-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC1=CC=CN=CC1
InChIInChI=1S/C13H20N2O/c1-13(2,3)12(16)15-10-7-11-5-4-8-14-9-6-11/h4-5,8-9H,6-7,10H2,1-3H3,(H,15,16)
InChIKeyOOXGMHRCWCYMPR-UHFFFAOYSA-N
XLogP2.45
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide
CID 123341356
(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8,10-tetraenamide
CID 123745978
molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide
CID 142213042
N-(3H-azepin-4-ylmethyl)acetamide
CID 143108270
ethane;N-[(Z)-3-(ethenyliminomethyl)pent-3-enyl]-2,2-dimethylpropanamide
CID 143529169
N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide;ethane
CID 143529180
N-[(Z)-3-(ethenyliminomethyl)pent-3-enyl]-3-methylbut-3-enamide
CID 144603700
N-[(2E,4Z)-2-ethyl-3-methyl-5-(methylideneamino)penta-2,4-dienyl]propanamide
CID 146416723
N-methyl-2-(3-methyl-3H-azepin-6-yl)acetamide
CID 154964950
N-pentyl-3H-azepine-4-carboxamide
CID 142213043
(Z)-2-ethenyl-N-[3-[(Z)-prop-1-enyl]iminopropyl]pent-3-enamide
CID 143447073
N-[(Z)-3-(ethenyliminomethyl)pent-3-enyl]-2,2-dimethylpropanamide
CID 143529170

Frequently Asked Questions

What is the IUPAC name of N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide (CID 143529181) is N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCC1=CC=CN=CC1.
What is the InChIKey of N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is OOXGMHRCWCYMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(2,3)12(16)15-10-7-11-5-4-8-14-9-6-11/h4-5,8-9H,6-7,10H2,1-3H3,(H,15,16).
What are the key properties of N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide?
N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 220.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 143529181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).