[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane

C20H25ClN2O4 — CID 158825351

IUPAC[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane
SMILESCC(=NOCc1cccc(C)c1)c1ccc(Cl)c(CNC(=O)O)c1.COC
InChIInChI=1S/C18H19ClN2O3.C2H6O/c1-12-4-3-5-14(8-12)11-24-21-13(2)15-6-7-17(19)16(9-15)10-20-18(22)23;1-3-2/h3-9,20H,10-11H2,1-2H3,(H,22,23);1-2H3
InChIKeyIWJSUUZUCAQRAS-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.62
Rot. Bonds6

About [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane

[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane (PubChem CID 158825351) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane.

Molecular Properties

Compound Name[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane
PubChem CID158825351
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane
SMILESCC(=NOCc1cccc(C)c1)c1ccc(Cl)c(CNC(=O)O)c1.COC
InChIInChI=1S/C18H19ClN2O3.C2H6O/c1-12-4-3-5-14(8-12)11-24-21-13(2)15-6-7-17(19)16(9-15)10-20-18(22)23;1-3-2/h3-9,20H,10-11H2,1-2H3,(H,22,23);1-2H3
InChIKeyIWJSUUZUCAQRAS-UHFFFAOYSA-N
XLogP4.62
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid
CID 151766252
(E)-1-(3-fluoro-4-methylphenyl)-N-[(3-methylphenyl)methoxy]ethanimine
CID 88566977
1-[4-chloro-3-(methoxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethanimine
CID 142777170
S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride
CID 71471500
methyl N-[2-chloro-5-[C-methyl-N-[(2-methylphenyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 76755402
N-[(5-acetyl-2-chlorophenyl)methyl]acetamide
CID 11858678
1-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)methyl]urea
CID 108897773
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate
CID 176657370
methyl N-[5-[N-[(3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 76755359
methyl N-[5-[(E)-N-[(3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 58308785
S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate
CID 2821573

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane?
The IUPAC name of [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane (CID 158825351) is [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane.
What is the SMILES notation for [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane?
The canonical SMILES for [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane is CC(=NOCc1cccc(C)c1)c1ccc(Cl)c(CNC(=O)O)c1.COC.
What is the InChIKey of [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane?
The InChIKey is IWJSUUZUCAQRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3.C2H6O/c1-12-4-3-5-14(8-12)11-24-21-13(2)15-6-7-17(19)16(9-15)10-20-18(22)23;1-3-2/h3-9,20H,10-11H2,1-2H3,(H,22,23);1-2H3.
What are the key properties of [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane?
[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane has a molecular weight of 392.88 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane is sourced from PubChem (CID 158825351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).