N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide

C13H23N3O3 — CID 114949349

IUPACN-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide
SMILESCN(CC(=O)N(C)CCC#N)CC1(O)CCOCC1
InChIInChI=1S/C13H23N3O3/c1-15(10-12(17)16(2)7-3-6-14)11-13(18)4-8-19-9-5-13/h18H,3-5,7-11H2,1-2H3
InChIKeyROPVMJJCKVMRJD-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.17
Rot. Bonds6

About N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide

N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide (PubChem CID 114949349) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide
PubChem CID114949349
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC NameN-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide
SMILESCN(CC(=O)N(C)CCC#N)CC1(O)CCOCC1
InChIInChI=1S/C13H23N3O3/c1-15(10-12(17)16(2)7-3-6-14)11-13(18)4-8-19-9-5-13/h18H,3-5,7-11H2,1-2H3
InChIKeyROPVMJJCKVMRJD-UHFFFAOYSA-N
XLogP-0.17
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]acetamide
CID 115749275
ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate
CID 114950217
4-[[ethyl(methyl)amino]methyl]oxan-4-ol
CID 115749552
4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]oxan-4-ol
CID 115746978
4-[[(1-hydroxycyclohexyl)methyl-methylamino]methyl]oxan-4-ol
CID 114951907
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
4-[[2-(aminomethyl)prop-2-enyl-methylamino]methyl]oxan-4-ol
CID 103071417
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114948737
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750
N-(2-cyanoethyl)-N-methyl-2-[methyl(piperidin-4-ylmethyl)amino]acetamide
CID 79717113
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide (CID 114949349) is N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide is CN(CC(=O)N(C)CCC#N)CC1(O)CCOCC1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide?
The InChIKey is ROPVMJJCKVMRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-15(10-12(17)16(2)7-3-6-14)11-13(18)4-8-19-9-5-13/h18H,3-5,7-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide?
N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide has a molecular weight of 269.34 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 114949349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).