2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid

C12H22N4O3 — CID 107426059

IUPAC2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)CC(=O)N(C)CCC#N
InChIInChI=1S/C12H22N4O3/c1-14(2)7-8-16(10-12(18)19)9-11(17)15(3)6-4-5-13/h4,6-10H2,1-3H3,(H,18,19)
InChIKeyIZYKWNNEUBNHCH-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.69
Rot. Bonds9

About 2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid

2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107426059) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107426059
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)CC(=O)N(C)CCC#N
InChIInChI=1S/C12H22N4O3/c1-14(2)7-8-16(10-12(18)19)9-11(17)15(3)6-4-5-13/h4,6-10H2,1-3H3,(H,18,19)
InChIKeyIZYKWNNEUBNHCH-UHFFFAOYSA-N
XLogP-0.69
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-ethylamino]acetic acid
CID 61012153
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
N-(2-cyanoethyl)-3-[2-(dimethylamino)ethyl-methylamino]-N-methylpropanamide
CID 55228110
2-[bis(2-methoxyethyl)amino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60672925
2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid
CID 43135817
2-[2-cyanoethyl(propyl)amino]acetic acid
CID 62962287
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
3-[bis(2-amino-2-oxoethyl)amino]-N-(2-cyanoethyl)-N-methylpropanamide
CID 55157025
2-[[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]acetyl]-methylamino]acetic acid
CID 143021592
4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 54925440
N-(2-cyanoethyl)-2-[2-cyanopropyl(ethyl)amino]-N-methylacetamide
CID 54983448
2-[2-[carboxymethyl-[2-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 22902817

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107426059) is 2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)CC(=O)N(C)CCC#N.
What is the InChIKey of 2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is IZYKWNNEUBNHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-14(2)7-8-16(10-12(18)19)9-11(17)15(3)6-4-5-13/h4,6-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 270.33 g/mol, XLogP of -0.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107426059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).