[3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate

C21H22N2O3 — CID 69454429

IUPAC[3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate
SMILESCNC(OC(N)=O)C(c1cccc2ccccc12)C(O)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-23-20(26-21(22)25)18(19(24)15-9-3-2-4-10-15)17-13-7-11-14-8-5-6-12-16(14)17/h2-13,18-20,23-24H,1H3,(H2,22,25)
InChIKeyNNHZGQWPZMIFJM-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.30
Rot. Bonds6

About [3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate

[3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate (PubChem CID 69454429) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate.

Molecular Properties

Compound Name[3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate
PubChem CID69454429
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate
SMILESCNC(OC(N)=O)C(c1cccc2ccccc12)C(O)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-23-20(26-21(22)25)18(19(24)15-9-3-2-4-10-15)17-13-7-11-14-8-5-6-12-16(14)17/h2-13,18-20,23-24H,1H3,(H2,22,25)
InChIKeyNNHZGQWPZMIFJM-UHFFFAOYSA-N
XLogP3.30
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate?
The IUPAC name of [3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate (CID 69454429) is [3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate.
What is the SMILES notation for [3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate?
The canonical SMILES for [3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate is CNC(OC(N)=O)C(c1cccc2ccccc12)C(O)c1ccccc1.
What is the InChIKey of [3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate?
The InChIKey is NNHZGQWPZMIFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-23-20(26-21(22)25)18(19(24)15-9-3-2-4-10-15)17-13-7-11-14-8-5-6-12-16(14)17/h2-13,18-20,23-24H,1H3,(H2,22,25).
What are the key properties of [3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate?
[3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate has a molecular weight of 350.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate is sourced from PubChem (CID 69454429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).