ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate

C20H26N2O3 — CID 150783434

IUPACethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate
SMILESCCOC(=O)NCc1ccc(C(O)(CCc2ccccc2)NC)cc1
InChIInChI=1S/C20H26N2O3/c1-3-25-19(23)22-15-17-9-11-18(12-10-17)20(24,21-2)14-13-16-7-5-4-6-8-16/h4-12,21,24H,3,13-15H2,1-2H3,(H,22,23)
InChIKeyKCIYZPXIUREAHV-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.93
Rot. Bonds8

About ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate

ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate (PubChem CID 150783434) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate
PubChem CID150783434
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate
SMILESCCOC(=O)NCc1ccc(C(O)(CCc2ccccc2)NC)cc1
InChIInChI=1S/C20H26N2O3/c1-3-25-19(23)22-15-17-9-11-18(12-10-17)20(24,21-2)14-13-16-7-5-4-6-8-16/h4-12,21,24H,3,13-15H2,1-2H3,(H,22,23)
InChIKeyKCIYZPXIUREAHV-UHFFFAOYSA-N
XLogP2.93
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
CID 19604478
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid
CID 175218190
ethyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate
CID 60712061
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate
CID 62311623
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 5054603
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate?
The IUPAC name of ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate (CID 150783434) is ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate?
The canonical SMILES for ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate is CCOC(=O)NCc1ccc(C(O)(CCc2ccccc2)NC)cc1.
What is the InChIKey of ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate?
The InChIKey is KCIYZPXIUREAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-25-19(23)22-15-17-9-11-18(12-10-17)20(24,21-2)14-13-16-7-5-4-6-8-16/h4-12,21,24H,3,13-15H2,1-2H3,(H,22,23).
What are the key properties of ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate?
ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate has a molecular weight of 342.44 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate is sourced from PubChem (CID 150783434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).