methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate

C18H19Cl2N3O4 — CID 164529974

IUPACmethyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(N2CCOCC2)c1
InChIInChI=1S/C18H19Cl2N3O4/c1-10-14(19)15(20)16(21-10)17(24)22-12-4-3-11(18(25)26-2)9-13(12)23-5-7-27-8-6-23/h3-4,9,21H,5-8H2,1-2H3,(H,22,24)
InChIKeyBZCRVZZFRJBZFC-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.51
Rot. Bonds4

About methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate

methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate (PubChem CID 164529974) has the molecular formula C18H19Cl2N3O4 and a molecular weight of 412.27 g/mol. Its IUPAC name is methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate
PubChem CID164529974
Molecular FormulaC18H19Cl2N3O4
Molecular Weight412.27 g/mol
Exact Mass411.08
IUPAC Namemethyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(N2CCOCC2)c1
InChIInChI=1S/C18H19Cl2N3O4/c1-10-14(19)15(20)16(21-10)17(24)22-12-4-3-11(18(25)26-2)9-13(12)23-5-7-27-8-6-23/h3-4,9,21H,5-8H2,1-2H3,(H,22,24)
InChIKeyBZCRVZZFRJBZFC-UHFFFAOYSA-N
XLogP3.51
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate with MolForge

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Related Compounds

N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 169426047
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 17336629
2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 164530097
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109300469
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341
3-chloro-4-methyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 898180
3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride
CID 164529964
methyl 4-chloro-3-[(4-morpholin-4-ylpyridine-2-carbonyl)amino]benzoate
CID 109206683
ethyl 3-chloro-4-morpholin-4-ylbenzoate
CID 154210360

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate?
The IUPAC name of methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate (CID 164529974) is methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate is COC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(N2CCOCC2)c1.
What is the InChIKey of methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate?
The InChIKey is BZCRVZZFRJBZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4/c1-10-14(19)15(20)16(21-10)17(24)22-12-4-3-11(18(25)26-2)9-13(12)23-5-7-27-8-6-23/h3-4,9,21H,5-8H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate?
methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate has a molecular weight of 412.27 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate is sourced from PubChem (CID 164529974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).