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

C13H20N4O2 — CID 43459558

IUPAC2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide
SMILESCCCN(CC(=O)NC(N)=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N4O2/c1-2-7-17(9-12(18)16-13(15)19)8-10-3-5-11(14)6-4-10/h3-6H,2,7-9,14H2,1H3,(H3,15,16,18,19)
InChIKeyVQWZMDRVADGGIP-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.68
Rot. Bonds6

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

2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide (PubChem CID 43459558) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide
PubChem CID43459558
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide
SMILESCCCN(CC(=O)NC(N)=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N4O2/c1-2-7-17(9-12(18)16-13(15)19)8-10-3-5-11(14)6-4-10/h3-6H,2,7-9,14H2,1H3,(H3,15,16,18,19)
InChIKeyVQWZMDRVADGGIP-UHFFFAOYSA-N
XLogP0.68
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.68
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-ethylamino]-N-carbamoylacetamide
CID 43383866
2-[(4-aminophenyl)methyl-propylamino]-N-(2-methoxyethyl)acetamide
CID 61487336
2-[(4-aminophenyl)methyl-[2-oxo-2-(propylamino)ethyl]amino]acetamide
CID 43461145
2-[(4-aminophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]acetamide
CID 43384149
3-[benzyl-[2-(carbamoylamino)-2-oxoethyl]amino]propanamide
CID 34910056
2-[3-aminopropyl(benzyl)amino]-N-carbamoylacetamide
CID 107366810
2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide
CID 61489645
4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide
CID 63890364
2-[3-aminopropyl(propyl)amino]-N-carbamoylacetamide
CID 43137300
3-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 62628056
2-[(4-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43458829
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide?
The IUPAC name of 2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide (CID 43459558) is 2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide is CCCN(CC(=O)NC(N)=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide?
The InChIKey is VQWZMDRVADGGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-2-7-17(9-12(18)16-13(15)19)8-10-3-5-11(14)6-4-10/h3-6H,2,7-9,14H2,1H3,(H3,15,16,18,19).
What are the key properties of 2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide?
2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide has a molecular weight of 264.33 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide is sourced from PubChem (CID 43459558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).