methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate

C18H21ClN4O3 — CID 109207218

IUPACmethyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(C(=O)NCCN(C)C)c2)c1
InChIInChI=1S/C18H21ClN4O3/c1-23(2)9-8-21-17(24)16-11-13(6-7-20-16)22-15-10-12(18(25)26-3)4-5-14(15)19/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyVGYCANFFQIBXJV-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.56
Rot. Bonds7

About methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate

methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate (PubChem CID 109207218) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
PubChem CID109207218
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Namemethyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(C(=O)NCCN(C)C)c2)c1
InChIInChI=1S/C18H21ClN4O3/c1-23(2)9-8-21-17(24)16-11-13(6-7-20-16)22-15-10-12(18(25)26-3)4-5-14(15)19/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyVGYCANFFQIBXJV-UHFFFAOYSA-N
XLogP2.56
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate
CID 109209727
ethyl 4-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207240
methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222323
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
N-[2-(dimethylamino)ethyl]-4-(2,4-dimethylanilino)pyridine-2-carboxamide
CID 109207165
methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219178
methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate
CID 109202416
4-(2-tert-butylanilino)-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
CID 109207180
methyl 4-chloro-3-[[4-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109203186
4-(tert-butylamino)-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
CID 109207144
methyl 4-chloro-3-[[4-(propylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165073
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate (CID 109207218) is methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccnc(C(=O)NCCN(C)C)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
The InChIKey is VGYCANFFQIBXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-23(2)9-8-21-17(24)16-11-13(6-7-20-16)22-15-10-12(18(25)26-3)4-5-14(15)19/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,24).
What are the key properties of methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate has a molecular weight of 376.84 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109207218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).