3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate

C18H20N2O3 — CID 87404706

IUPAC3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate
SMILESNN(C(=O)OCCCc1ccccc1)C(C=O)c1ccccc1
InChIInChI=1S/C18H20N2O3/c19-20(17(14-21)16-11-5-2-6-12-16)18(22)23-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12,14,17H,7,10,13,19H2
InChIKeyDYSKHAUUUNUJTO-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.87
Rot. Bonds7

About 3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate

3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate (PubChem CID 87404706) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate.

Molecular Properties

Compound Name3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate
PubChem CID87404706
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate
SMILESNN(C(=O)OCCCc1ccccc1)C(C=O)c1ccccc1
InChIInChI=1S/C18H20N2O3/c19-20(17(14-21)16-11-5-2-6-12-16)18(22)23-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12,14,17H,7,10,13,19H2
InChIKeyDYSKHAUUUNUJTO-UHFFFAOYSA-N
XLogP2.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
1,1-diphenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate
CID 87404910
(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
CID 141000752
bis(3-phenylpropyl) hexanedioate
CID 59854363
4-phenylbutyl N-(2,2-diphenylacetyl)carbamate
CID 54427908
bis(3-phenylpropyl) decanedioate
CID 91710064
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826
8-phenyloctyl carbamate
CID 67180735
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
tert-butyl 3-phenylpropyl carbonate
CID 24789021
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749
3-phenylpropyl 3-amino-2-methoxypropanoate
CID 114144556

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate?
The IUPAC name of 3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate (CID 87404706) is 3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate.
What is the SMILES notation for 3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate?
The canonical SMILES for 3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate is NN(C(=O)OCCCc1ccccc1)C(C=O)c1ccccc1.
What is the InChIKey of 3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate?
The InChIKey is DYSKHAUUUNUJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c19-20(17(14-21)16-11-5-2-6-12-16)18(22)23-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12,14,17H,7,10,13,19H2.
What are the key properties of 3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate?
3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate has a molecular weight of 312.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl N-amino-N-(2-oxo-1-phenylethyl)carbamate is sourced from PubChem (CID 87404706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).