2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide

C12H18N4O2 — CID 43383866

IUPAC2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide
SMILESCCN(CC(=O)NC(N)=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H18N4O2/c1-2-16(8-11(17)15-12(14)18)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H3,14,15,17,18)
InChIKeyZFMICDCLZHVKRK-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.29
Rot. Bonds5

About 2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide

2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide (PubChem CID 43383866) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide
PubChem CID43383866
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide
SMILESCCN(CC(=O)NC(N)=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H18N4O2/c1-2-16(8-11(17)15-12(14)18)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H3,14,15,17,18)
InChIKeyZFMICDCLZHVKRK-UHFFFAOYSA-N
XLogP0.29
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide
CID 43459558
2-[(4-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43458829
2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide
CID 61489645
2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 43458823
2-[(4-aminophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]acetamide
CID 43384149
N-carbamoyl-2-[(2,6-difluorophenyl)methyl-ethylamino]acetamide
CID 52685012
2-[(4-aminophenyl)methyl-[2-oxo-2-(propylamino)ethyl]amino]acetamide
CID 43461145
3-[benzyl-[2-(carbamoylamino)-2-oxoethyl]amino]propanamide
CID 34910056
2-[3-aminopropyl(benzyl)amino]-N-carbamoylacetamide
CID 107366810
2-[2-(4-aminophenyl)ethyl-ethylamino]-N-methylacetamide
CID 43574920
2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane
CID 160504488
2-[ethyl-[(4-hydroxyphenyl)methyl]amino]acetamide
CID 88657725

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide?
The IUPAC name of 2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide (CID 43383866) is 2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide is CCN(CC(=O)NC(N)=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide?
The InChIKey is ZFMICDCLZHVKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-2-16(8-11(17)15-12(14)18)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H3,14,15,17,18).
What are the key properties of 2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide?
2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide has a molecular weight of 250.30 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide is sourced from PubChem (CID 43383866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).