2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane

C20H31N4O6-3 — CID 160504488

IUPAC2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane
SMILESC.CCN(CCN(CCN(CC(=O)[O-])Cc1ccc(N)cc1)CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C19H30N4O6.CH4/c1-2-21(12-17(24)25)7-8-22(13-18(26)27)9-10-23(14-19(28)29)11-15-3-5-16(20)6-4-15;/h3-6H,2,7-14,20H2,1H3,(H,24,25)(H,26,27)(H,28,29);1H4/p-3
InChIKeyQSFFBUZVQAALRP-UHFFFAOYSA-K
MW423.49 g/mol
LogP-3.42
Rot. Bonds15

About 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane

2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane (PubChem CID 160504488) has the molecular formula C20H31N4O6-3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane.

Molecular Properties

Compound Name2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane
PubChem CID160504488
Molecular FormulaC20H31N4O6-3
Molecular Weight423.49 g/mol
Exact Mass423.23
IUPAC Name2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane
SMILESC.CCN(CCN(CCN(CC(=O)[O-])Cc1ccc(N)cc1)CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C19H30N4O6.CH4/c1-2-21(12-17(24)25)7-8-22(13-18(26)27)9-10-23(14-19(28)29)11-15-3-5-16(20)6-4-15;/h3-6H,2,7-14,20H2,1H3,(H,24,25)(H,26,27)(H,28,29);1H4/p-3
InChIKeyQSFFBUZVQAALRP-UHFFFAOYSA-K
XLogP-3.42
TPSA156.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 5-3.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane 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

2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 43458823
2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide
CID 43383866
methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate
CID 43383874
2-[(4-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43458829
4-[[ethyl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725897
2-[2-(4-aminophenyl)ethyl-ethylamino]-N-methylacetamide
CID 43574920
4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]aniline
CID 43458819
4-[[ethyl(octyl)amino]methyl]aniline
CID 43458886
4-[[decyl(ethyl)amino]methyl]aniline
CID 63532932
2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide
CID 61489645
2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide
CID 43459558
4-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]benzamide
CID 3069013

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane?
The IUPAC name of 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane (CID 160504488) is 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane.
What is the SMILES notation for 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane?
The canonical SMILES for 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane is C.CCN(CCN(CCN(CC(=O)[O-])Cc1ccc(N)cc1)CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane?
The InChIKey is QSFFBUZVQAALRP-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H30N4O6.CH4/c1-2-21(12-17(24)25)7-8-22(13-18(26)27)9-10-23(14-19(28)29)11-15-3-5-16(20)6-4-15;/h3-6H,2,7-14,20H2,1H3,(H,24,25)(H,26,27)(H,28,29);1H4/p-3.
What are the key properties of 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane?
2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane has a molecular weight of 423.49 g/mol, XLogP of -3.42, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane is sourced from PubChem (CID 160504488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).