methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate

C18H20ClN3O3 — CID 109194670

IUPACmethyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCCN(CC)C(=O)c1ccc(Nc2cc(C(=O)OC)ccc2Cl)cn1
InChIInChI=1S/C18H20ClN3O3/c1-4-22(5-2)17(23)15-9-7-13(11-20-15)21-16-10-12(18(24)25-3)6-8-14(16)19/h6-11,21H,4-5H2,1-3H3
InChIKeyMFUBFMSYQNOKCP-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.75
Rot. Bonds6

About methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate

methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate (PubChem CID 109194670) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate
PubChem CID109194670
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Namemethyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCCN(CC)C(=O)c1ccc(Nc2cc(C(=O)OC)ccc2Cl)cn1
InChIInChI=1S/C18H20ClN3O3/c1-4-22(5-2)17(23)15-9-7-13(11-20-15)21-16-10-12(18(24)25-3)6-8-14(16)19/h6-11,21H,4-5H2,1-3H3
InChIKeyMFUBFMSYQNOKCP-UHFFFAOYSA-N
XLogP3.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109099029
methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate
CID 113035445
methyl 4-chloro-3-[[6-(4-methylpiperidine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109183373
5-(2,6-dichloroanilino)-N,N-diethylpyridine-2-carboxamide
CID 109194702
methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109180960
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181345
N,N-diethyl-5-(2,3,4-trifluoroanilino)pyridine-2-carboxamide
CID 109194712
5-(2-bromoanilino)-N,N-diethylpyridine-2-carboxamide
CID 109194683
N,N-diethyl-5-(2-fluoroanilino)pyridine-2-carboxamide
CID 109194634
methyl 3-[[5-(2-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199140
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199100
N,N-diethyl-5-hydrazinylpyridine-2-carboxamide
CID 104642323

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate (CID 109194670) is methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate is CCN(CC)C(=O)c1ccc(Nc2cc(C(=O)OC)ccc2Cl)cn1.
What is the InChIKey of methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The InChIKey is MFUBFMSYQNOKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-4-22(5-2)17(23)15-9-7-13(11-20-15)21-16-10-12(18(24)25-3)6-8-14(16)19/h6-11,21H,4-5H2,1-3H3.
What are the key properties of methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate?
methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate has a molecular weight of 361.83 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109194670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).