N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide

C13H16N2O3 — CID 90192947

IUPACN-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide
SMILESCCC(=O)NOCc1c(CC)cccc1N=C=O
InChIInChI=1S/C13H16N2O3/c1-3-10-6-5-7-12(14-9-16)11(10)8-18-15-13(17)4-2/h5-7H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyDDTPNQHBUGRQNO-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.17
Rot. Bonds6

About N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide

N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide (PubChem CID 90192947) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide.

Molecular Properties

Compound NameN-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide
PubChem CID90192947
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide
SMILESCCC(=O)NOCc1c(CC)cccc1N=C=O
InChIInChI=1S/C13H16N2O3/c1-3-10-6-5-7-12(14-9-16)11(10)8-18-15-13(17)4-2/h5-7H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyDDTPNQHBUGRQNO-UHFFFAOYSA-N
XLogP2.17
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine
CID 118459573
1-ethyl-2-hexyl-3-isocyanatobenzene
CID 88782236
N-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]propanamide
CID 130318560
1-ethyl-2-isocyanatobenzene
CID 583486
4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol
CID 163655428
N-[(2-amino-6-fluorophenyl)methoxy]propanamide
CID 90192871
1,3-diisocyanato-2-propylbenzene
CID 141450228
N-[[2-amino-6-(difluoromethyl)phenyl]methoxy]propanamide
CID 130318592
N'-(2,3-diethylphenyl)methanediimine
CID 154466708
1,2-diethyl-3-isothiocyanatobenzene
CID 122700830
2-butyl-1,3-diisocyanatobenzene
CID 87259034
N-(2,3-diethylphenyl)propanamide
CID 142121633

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide?
The IUPAC name of N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide (CID 90192947) is N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide.
What is the SMILES notation for N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide?
The canonical SMILES for N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide is CCC(=O)NOCc1c(CC)cccc1N=C=O.
What is the InChIKey of N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide?
The InChIKey is DDTPNQHBUGRQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-10-6-5-7-12(14-9-16)11(10)8-18-15-13(17)4-2/h5-7H,3-4,8H2,1-2H3,(H,15,17).
What are the key properties of N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide?
N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide has a molecular weight of 248.28 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-6-isocyanatophenyl)methoxy]propanamide is sourced from PubChem (CID 90192947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).