3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide

C12H18N4O2 — CID 43384175

IUPAC3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide
SMILESNC(=O)CCN(CC(N)=O)Cc1cccc(N)c1
InChIInChI=1S/C12H18N4O2/c13-10-3-1-2-9(6-10)7-16(8-12(15)18)5-4-11(14)17/h1-3,6H,4-5,7-8,13H2,(H2,14,17)(H2,15,18)
InChIKeyDRDRQUIBMWOTNJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.57
Rot. Bonds7

About 3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide

3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide (PubChem CID 43384175) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide
PubChem CID43384175
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide
SMILESNC(=O)CCN(CC(N)=O)Cc1cccc(N)c1
InChIInChI=1S/C12H18N4O2/c13-10-3-1-2-9(6-10)7-16(8-12(15)18)5-4-11(14)17/h1-3,6H,4-5,7-8,13H2,(H2,14,17)(H2,15,18)
InChIKeyDRDRQUIBMWOTNJ-UHFFFAOYSA-N
XLogP-0.57
TPSA115.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide (CID 43384175) is 3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide is NC(=O)CCN(CC(N)=O)Cc1cccc(N)c1.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide?
The InChIKey is DRDRQUIBMWOTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c13-10-3-1-2-9(6-10)7-16(8-12(15)18)5-4-11(14)17/h1-3,6H,4-5,7-8,13H2,(H2,14,17)(H2,15,18).
What are the key properties of 3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide?
3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide has a molecular weight of 250.30 g/mol, XLogP of -0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide is sourced from PubChem (CID 43384175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).