methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate

C17H15Cl3N4O2 — CID 143010507

IUPACmethyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(/C(C)=N/N=C/c2c(Cl)ccnc2Cl)ccc1Cl
InChIInChI=1S/C17H15Cl3N4O2/c1-10(24-23-9-13-15(19)5-6-21-16(13)20)11-3-4-14(18)12(7-11)8-22-17(25)26-2/h3-7,9H,8H2,1-2H3,(H,22,25)/b23-9+,24-10+
InChIKeyCAHHLPSCUDZAKK-WDBPGAOMSA-N
MW413.69 g/mol
LogP4.74
Rot. Bonds5

About methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate

methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate (PubChem CID 143010507) has the molecular formula C17H15Cl3N4O2 and a molecular weight of 413.69 g/mol. Its IUPAC name is methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate
PubChem CID143010507
Molecular FormulaC17H15Cl3N4O2
Molecular Weight413.69 g/mol
Exact Mass412.03
IUPAC Namemethyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(/C(C)=N/N=C/c2c(Cl)ccnc2Cl)ccc1Cl
InChIInChI=1S/C17H15Cl3N4O2/c1-10(24-23-9-13-15(19)5-6-21-16(13)20)11-3-4-14(18)12(7-11)8-22-17(25)26-2/h3-7,9H,8H2,1-2H3,(H,22,25)/b23-9+,24-10+
InChIKeyCAHHLPSCUDZAKK-WDBPGAOMSA-N
XLogP4.74
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.69
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-acetyl-2-chlorophenyl)methyl]acetamide
CID 11858678
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
[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane
CID 158825351
[2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate
CID 154075271
1-(3,4-dichlorophenyl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]ethanimine
CID 2827019
[2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid
CID 151766252
methyl N-[(2,3-dichlorophenyl)methyl]carbamate
CID 11673101
methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate
CID 15483921
methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate
CID 22975171
N-[[2-chloro-5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]methyl]acetamide
CID 21057633
1-(3,4-dichlorophenyl)-N-[[2-[N-methoxy-C-(1-methylimidazol-2-yl)carbonimidoyl]phenyl]methylideneamino]ethanimine
CID 139888138
methyl N-[2-chloro-5-[C-methyl-N-[(2-methylphenyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 76755402

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate (CID 143010507) is methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate is COC(=O)NCc1cc(/C(C)=N/N=C/c2c(Cl)ccnc2Cl)ccc1Cl.
What is the InChIKey of methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate?
The InChIKey is CAHHLPSCUDZAKK-WDBPGAOMSA-N. The full InChI is InChI=1S/C17H15Cl3N4O2/c1-10(24-23-9-13-15(19)5-6-21-16(13)20)11-3-4-14(18)12(7-11)8-22-17(25)26-2/h3-7,9H,8H2,1-2H3,(H,22,25)/b23-9+,24-10+.
What are the key properties of methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate?
methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate has a molecular weight of 413.69 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-chloro-5-[(E)-N-[(E)-(2,4-dichloro-3-pyridinyl)methylideneamino]-C-methylcarbonimidoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 143010507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).