[2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate

C12H16ClN3O3 — CID 173458164

IUPAC[2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate
SMILESCON=C(CCl)OC(=O)Nc1ccccc1N(C)C
InChIInChI=1S/C12H16ClN3O3/c1-16(2)10-7-5-4-6-9(10)14-12(17)19-11(8-13)15-18-3/h4-7H,8H2,1-3H3,(H,14,17)
InChIKeyMJVHQYSCTZFXNJ-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.50
Rot. Bonds4

About [2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate

[2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate (PubChem CID 173458164) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is [2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate.

Molecular Properties

Compound Name[2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate
PubChem CID173458164
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name[2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate
SMILESCON=C(CCl)OC(=O)Nc1ccccc1N(C)C
InChIInChI=1S/C12H16ClN3O3/c1-16(2)10-7-5-4-6-9(10)14-12(17)19-11(8-13)15-18-3/h4-7H,8H2,1-3H3,(H,14,17)
InChIKeyMJVHQYSCTZFXNJ-UHFFFAOYSA-N
XLogP2.50
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl)carbamoyl 2-chloro-N-methoxyethanimidate
CID 54336409
2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride
CID 54599742
methyl 2-[2-(dimethylamino)anilino]-2-oxoacetate
CID 106760603
methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
CID 99801098
methyl (2R)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
CID 99801099
N-[2-(dimethylamino)phenyl]-2-methoxy-2-methylpropanamide
CID 103028880
N-[2-(dimethylamino)phenyl]-2-methoxypropanamide
CID 47305682
4-bromo-N-[2-(dimethylamino)phenyl]-2-methoxybenzamide
CID 78987938
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
2-(3-chlorophenyl)-N-[2-(dimethylamino)phenyl]acetamide
CID 53384824
1-[2-(dimethylamino)phenyl]-3-(2-ethoxyethyl)urea
CID 47248219
5-bromo-N-[2-(dimethylamino)phenyl]pentanamide
CID 107908909

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate?
The IUPAC name of [2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate (CID 173458164) is [2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate.
What is the SMILES notation for [2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate?
The canonical SMILES for [2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate is CON=C(CCl)OC(=O)Nc1ccccc1N(C)C.
What is the InChIKey of [2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate?
The InChIKey is MJVHQYSCTZFXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-16(2)10-7-5-4-6-9(10)14-12(17)19-11(8-13)15-18-3/h4-7H,8H2,1-3H3,(H,14,17).
What are the key properties of [2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate?
[2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate has a molecular weight of 285.73 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate is sourced from PubChem (CID 173458164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).