N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide

C12H20N4O2 — CID 63004460

IUPACN-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide
SMILESCN(CCC#N)C(=O)CCN1CCNC(=O)CC1
InChIInChI=1S/C12H20N4O2/c1-15(7-2-5-13)12(18)4-9-16-8-3-11(17)14-6-10-16/h2-4,6-10H2,1H3,(H,14,17)
InChIKeyFJANJVAYRLVZPG-UHFFFAOYSA-N
MW252.32 g/mol
LogP-0.43
Rot. Bonds5

About N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide

N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide (PubChem CID 63004460) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide
PubChem CID63004460
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide
SMILESCN(CCC#N)C(=O)CCN1CCNC(=O)CC1
InChIInChI=1S/C12H20N4O2/c1-15(7-2-5-13)12(18)4-9-16-8-3-11(17)14-6-10-16/h2-4,6-10H2,1H3,(H,14,17)
InChIKeyFJANJVAYRLVZPG-UHFFFAOYSA-N
XLogP-0.43
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide
CID 136579508
N-(2-cyanoethyl)-3-(4-ethylpiperazin-1-yl)-N-methylpropanamide
CID 43288810
N-(2-cyanoethyl)-3-[4-(dimethylamino)piperidin-1-yl]-N-methylpropanamide
CID 43585997
N-(2-cyanoethyl)-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylpropanamide
CID 107223079
3-(3-azaspiro[5.5]undecan-3-yl)-N-(2-cyanoethyl)-N-methylpropanamide
CID 62937400
N-(2-cyanoethyl)-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)propanamide
CID 63608815
N-(2-cyanoethyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropanamide
CID 103533519
4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
CID 63004132
N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975233
N-(2-cyanoethyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]-N-methylpropanamide
CID 103895030
N-(2-cyanoethyl)-3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-methylpropanamide
CID 63312767
N-(2-cyanoethyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide
CID 62850678

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide (CID 63004460) is N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide is CN(CCC#N)C(=O)CCN1CCNC(=O)CC1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide?
The InChIKey is FJANJVAYRLVZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-15(7-2-5-13)12(18)4-9-16-8-3-11(17)14-6-10-16/h2-4,6-10H2,1H3,(H,14,17).
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide?
N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide has a molecular weight of 252.32 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide is sourced from PubChem (CID 63004460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).