ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate

C20H21N3O2 — CID 6880912

IUPACethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C
InChIInChI=1S/C20H21N3O2/c1-4-25-20(24)22-21-13-17-12-14(2)23(15(17)3)19-11-7-9-16-8-5-6-10-18(16)19/h5-13H,4H2,1-3H3,(H,22,24)/b21-13+
InChIKeyLKDMNZNFBPXGEI-FYJGNVAPSA-N
MW335.41 g/mol
LogP4.33
Rot. Bonds4

About ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate

ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate (PubChem CID 6880912) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate
PubChem CID6880912
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Nameethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C
InChIInChI=1S/C20H21N3O2/c1-4-25-20(24)22-21-13-17-12-14(2)23(15(17)3)19-11-7-9-16-8-5-6-10-18(16)19/h5-13H,4H2,1-3H3,(H,22,24)/b21-13+
InChIKeyLKDMNZNFBPXGEI-FYJGNVAPSA-N
XLogP4.33
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate (CID 6880912) is ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate is CCOC(=O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C.
What is the InChIKey of ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate?
The InChIKey is LKDMNZNFBPXGEI-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-4-25-20(24)22-21-13-17-12-14(2)23(15(17)3)19-11-7-9-16-8-5-6-10-18(16)19/h5-13H,4H2,1-3H3,(H,22,24)/b21-13+.
What are the key properties of ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate?
ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate has a molecular weight of 335.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate is sourced from PubChem (CID 6880912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).