N-(4-isocyanato-2-methoxyphenyl)butanamide

C12H14N2O3 — CID 169353525

IUPACN-(4-isocyanato-2-methoxyphenyl)butanamide
SMILESCCCC(=O)Nc1ccc(N=C=O)cc1OC
InChIInChI=1S/C12H14N2O3/c1-3-4-12(16)14-10-6-5-9(13-8-15)7-11(10)17-2/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyCWKIILWGNHVVOT-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.40
Rot. Bonds5

About N-(4-isocyanato-2-methoxyphenyl)butanamide

N-(4-isocyanato-2-methoxyphenyl)butanamide (PubChem CID 169353525) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-(4-isocyanato-2-methoxyphenyl)butanamide.

Molecular Properties

Compound NameN-(4-isocyanato-2-methoxyphenyl)butanamide
PubChem CID169353525
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-(4-isocyanato-2-methoxyphenyl)butanamide
SMILESCCCC(=O)Nc1ccc(N=C=O)cc1OC
InChIInChI=1S/C12H14N2O3/c1-3-4-12(16)14-10-6-5-9(13-8-15)7-11(10)17-2/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyCWKIILWGNHVVOT-UHFFFAOYSA-N
XLogP2.40
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.40
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'}

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Related Compounds

methyl N-(4-isocyanato-2-methoxyphenyl)carbamate
CID 169354298
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
N-(4-amino-2-methoxyphenyl)nonanamide
CID 65447968
N-[4-[(2-hydroxyphenyl)methylideneamino]-2-methoxyphenyl]pentanamide
CID 135810614
3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide
CID 4135027
N-(4-cyano-2-methoxyphenyl)-3-propoxypropanamide
CID 104849122
2-(butanoylamino)-4,5-dimethoxybenzoate
CID 7165151
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
3-(ethylamino)-N-(4-fluoro-2-methoxyphenyl)propanamide
CID 62835572
N-(2,4-dimethoxyphenyl)-3-(pentylamino)propanamide
CID 109032275
3-(butanoylamino)-4-methoxybenzamide
CID 47243869
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanato-2-methoxyphenyl)butanamide?
The IUPAC name of N-(4-isocyanato-2-methoxyphenyl)butanamide (CID 169353525) is N-(4-isocyanato-2-methoxyphenyl)butanamide.
What is the SMILES notation for N-(4-isocyanato-2-methoxyphenyl)butanamide?
The canonical SMILES for N-(4-isocyanato-2-methoxyphenyl)butanamide is CCCC(=O)Nc1ccc(N=C=O)cc1OC.
What is the InChIKey of N-(4-isocyanato-2-methoxyphenyl)butanamide?
The InChIKey is CWKIILWGNHVVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-4-12(16)14-10-6-5-9(13-8-15)7-11(10)17-2/h5-7H,3-4H2,1-2H3,(H,14,16).
What are the key properties of N-(4-isocyanato-2-methoxyphenyl)butanamide?
N-(4-isocyanato-2-methoxyphenyl)butanamide has a molecular weight of 234.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanato-2-methoxyphenyl)butanamide is sourced from PubChem (CID 169353525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).