[2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate

C13H19N3O4 — CID 175600816

IUPAC[2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate
SMILESNC(=O)OCC(=O)NCOCCC(N)c1ccccc1
InChIInChI=1S/C13H19N3O4/c14-11(10-4-2-1-3-5-10)6-7-19-9-16-12(17)8-20-13(15)18/h1-5,11H,6-9,14H2,(H2,15,18)(H,16,17)
InChIKeyQHZAIVIMQKWLOL-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.26
Rot. Bonds8

About [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate

[2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate (PubChem CID 175600816) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate.

Molecular Properties

Compound Name[2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate
PubChem CID175600816
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name[2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate
SMILESNC(=O)OCC(=O)NCOCCC(N)c1ccccc1
InChIInChI=1S/C13H19N3O4/c14-11(10-4-2-1-3-5-10)6-7-19-9-16-12(17)8-20-13(15)18/h1-5,11H,6-9,14H2,(H2,15,18)(H,16,17)
InChIKeyQHZAIVIMQKWLOL-UHFFFAOYSA-N
XLogP0.26
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate 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

[(3S)-3-amino-3-phenylpropyl] carbamate
CID 90391967
4-amino-N-(2-amino-2-oxoethyl)-4-phenylbutanamide
CID 63324363
N-(2-amino-2-phenylethyl)-2-ethoxyacetamide;hydrochloride
CID 119528845
4-amino-N-(4-amino-4-oxobutyl)-4-phenylbutanamide
CID 63323993
N-(3-amino-3-phenylpropyl)-3-phenylpropanamide
CID 80505663
N-(2-amino-2-phenylethyl)-2-(cyclopropylmethoxy)acetamide;hydrochloride
CID 119529587
2-[[(2S)-2-amino-2-phenylacetyl]amino]ethyl carbamate
CID 104898331
N-(2-amino-2-phenylethyl)-2-propan-2-yloxyacetamide;hydrochloride
CID 119529017
4-amino-4-phenyl-N-(4-propan-2-yloxybutyl)butanamide
CID 106011430
N-(3-amino-3-phenylpropyl)benzamide
CID 80506685
4-amino-N-(2-methoxypropyl)-4-phenylbutanamide
CID 102695108
[2-(2-methylpropylamino)-2-oxoethyl] 2,2-diphenylacetate
CID 2520789

Frequently Asked Questions

What is the IUPAC name of [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate?
The IUPAC name of [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate (CID 175600816) is [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate.
What is the SMILES notation for [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate?
The canonical SMILES for [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate is NC(=O)OCC(=O)NCOCCC(N)c1ccccc1.
What is the InChIKey of [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate?
The InChIKey is QHZAIVIMQKWLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c14-11(10-4-2-1-3-5-10)6-7-19-9-16-12(17)8-20-13(15)18/h1-5,11H,6-9,14H2,(H2,15,18)(H,16,17).
What are the key properties of [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate?
[2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate has a molecular weight of 281.31 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-amino-3-phenylpropoxy)methylamino]-2-oxoethyl] carbamate is sourced from PubChem (CID 175600816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).