2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide

C13H18N4O2 — CID 43276200

IUPAC2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide
SMILESNCc1ccc(N(CC(=O)NC(N)=O)C2CC2)cc1
InChIInChI=1S/C13H18N4O2/c14-7-9-1-3-10(4-2-9)17(11-5-6-11)8-12(18)16-13(15)19/h1-4,11H,5-8,14H2,(H3,15,16,18,19)
InChIKeyQGCUYRLKKRVBGB-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.31
Rot. Bonds5

About 2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide

2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide (PubChem CID 43276200) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide
PubChem CID43276200
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide
SMILESNCc1ccc(N(CC(=O)NC(N)=O)C2CC2)cc1
InChIInChI=1S/C13H18N4O2/c14-7-9-1-3-10(4-2-9)17(11-5-6-11)8-12(18)16-13(15)19/h1-4,11H,5-8,14H2,(H3,15,16,18,19)
InChIKeyQGCUYRLKKRVBGB-UHFFFAOYSA-N
XLogP0.31
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide?
The IUPAC name of 2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide (CID 43276200) is 2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide.
What is the SMILES notation for 2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide?
The canonical SMILES for 2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide is NCc1ccc(N(CC(=O)NC(N)=O)C2CC2)cc1.
What is the InChIKey of 2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide?
The InChIKey is QGCUYRLKKRVBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c14-7-9-1-3-10(4-2-9)17(11-5-6-11)8-12(18)16-13(15)19/h1-4,11H,5-8,14H2,(H3,15,16,18,19).
What are the key properties of 2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide?
2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide has a molecular weight of 262.31 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-N-cyclopropylanilino]-N-carbamoylacetamide is sourced from PubChem (CID 43276200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).