[bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate

C12H20N2O7 — CID 158199105

IUPAC[bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate
SMILESCCN(COC(C)=O)C(=O)N(CCOC=O)CCOC=O
InChIInChI=1S/C12H20N2O7/c1-3-13(8-21-11(2)17)12(18)14(4-6-19-9-15)5-7-20-10-16/h9-10H,3-8H2,1-2H3
InChIKeyJNCOCYCCVPAICI-UHFFFAOYSA-N
MW304.30 g/mol
LogP-0.40
Rot. Bonds11

About [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate

[bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate (PubChem CID 158199105) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate.

Molecular Properties

Compound Name[bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate
PubChem CID158199105
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name[bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate
SMILESCCN(COC(C)=O)C(=O)N(CCOC=O)CCOC=O
InChIInChI=1S/C12H20N2O7/c1-3-13(8-21-11(2)17)12(18)14(4-6-19-9-15)5-7-20-10-16/h9-10H,3-8H2,1-2H3
InChIKeyJNCOCYCCVPAICI-UHFFFAOYSA-N
XLogP-0.40
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[[ethoxycarbonyl(methyl)carbamoyl]-formylamino]acetate
CID 22927241
Methyl 2-[[bis(2-formyloxyethyl)amino]methyl-(2-formyloxyethyl)amino]acetate
CID 58479505
2-[[Bis(2-acetyloxyethyl)amino]methyl-methylamino]ethyl acetate
CID 118631029
[Acetyloxymethyl-[bis(2-formyloxyethyl)carbamoyl]amino]methyl acetate
CID 161921640
Ethyl 2-[diethylcarbamoyl(methyl)amino]acetate
CID 10262764
2-[Bis(2-methoxyethyl)carbamoyl-methylamino]acetic acid
CID 61418556
2-[Bis(2-methoxyethyl)carbamoyl-ethylamino]acetic acid
CID 61418557
2-[Ethyl-[2-methoxyethyl(methyl)carbamoyl]amino]acetic acid
CID 61428393
2-[Ethyl-[ethyl(2-methoxyethyl)carbamoyl]amino]acetic acid
CID 61447345
2-[[Ethyl(2-methoxyethyl)carbamoyl]-methylamino]acetic acid
CID 61447428
2-[Carboxymethyl-[2-methoxyethyl(methyl)carbamoyl]amino]acetic acid
CID 63645121
2-[Bis(2-methoxyethyl)carbamoyl-(carboxymethyl)amino]acetic acid
CID 63646132

Frequently Asked Questions

What is the IUPAC name of [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate?
The IUPAC name of [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate (CID 158199105) is [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate.
What is the SMILES notation for [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate?
The canonical SMILES for [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate is CCN(COC(C)=O)C(=O)N(CCOC=O)CCOC=O.
What is the InChIKey of [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate?
The InChIKey is JNCOCYCCVPAICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O7/c1-3-13(8-21-11(2)17)12(18)14(4-6-19-9-15)5-7-20-10-16/h9-10H,3-8H2,1-2H3.
What are the key properties of [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate?
[bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate has a molecular weight of 304.30 g/mol, XLogP of -0.40, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-formyloxyethyl)carbamoyl-ethylamino]methyl acetate is sourced from PubChem (CID 158199105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).