2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide

C13H21N3O — CID 86151925

IUPAC2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide
SMILESCCN(CC)C1=NC=CC(C(=O)N(C)C)=CC1
InChIInChI=1S/C13H21N3O/c1-5-16(6-2)12-8-7-11(9-10-14-12)13(17)15(3)4/h7,9-10H,5-6,8H2,1-4H3
InChIKeyULKHZCFAKDTOLZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.66
Rot. Bonds3

About 2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide

2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide (PubChem CID 86151925) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide.

Molecular Properties

Compound Name2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide
PubChem CID86151925
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide
SMILESCCN(CC)C1=NC=CC(C(=O)N(C)C)=CC1
InChIInChI=1S/C13H21N3O/c1-5-16(6-2)12-8-7-11(9-10-14-12)13(17)15(3)4/h7,9-10H,5-6,8H2,1-4H3
InChIKeyULKHZCFAKDTOLZ-UHFFFAOYSA-N
XLogP1.66
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(diethylamino)-3H-azepin-5-yl]ethanone
CID 85568178
2-(diethylamino)-N,N-diethyl-3H-azepine-4-carboxamide
CID 134915400
1-[2-(diethylamino)-3H-azepin-6-yl]ethanone
CID 134989495
2-(diethylamino)-N,N-diethyl-3H-azepine-6-carboxamide
CID 134989648
8-methyl-5H-pyrido[1,2-a][1,3]diazepin-2-one
CID 139231820
10H-pyrimido[1,2-a]azepin-4-one
CID 57162111
1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-methylpyridin-2-one
CID 142236903
5-methyl-1-[N-methyl-C-[(1Z)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyridin-2-one
CID 142236952
2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane
CID 143175089
ethane;1-(5-methyl-4H-pyridin-4-id-2-yl)pyridin-2-one;yttrium
CID 168177001
3-methyl-2-[(1Z,3E)-2,3,4-trimethylhexa-1,3-dienyl]pyrimidin-4-one
CID 168998954
3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one
CID 168999163

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide?
The IUPAC name of 2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide (CID 86151925) is 2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide.
What is the SMILES notation for 2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide?
The canonical SMILES for 2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide is CCN(CC)C1=NC=CC(C(=O)N(C)C)=CC1.
What is the InChIKey of 2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide?
The InChIKey is ULKHZCFAKDTOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-5-16(6-2)12-8-7-11(9-10-14-12)13(17)15(3)4/h7,9-10H,5-6,8H2,1-4H3.
What are the key properties of 2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide?
2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide has a molecular weight of 235.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide is sourced from PubChem (CID 86151925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).