4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate

C18H24ClN6O3- — CID 59682172

IUPAC4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate
SMILESCn1cc(NCl)cc1C(=O)Nc1cc(/C([O-])=N/CCN2CCOCC2)n(C)c1
InChIInChI=1S/C18H25ClN6O3/c1-23-11-13(21-18(27)16-10-14(22-19)12-24(16)2)9-15(23)17(26)20-3-4-25-5-7-28-8-6-25/h9-12,22H,3-8H2,1-2H3,(H,20,26)(H,21,27)/p-1
InChIKeyJLTZROZXPAWJHI-UHFFFAOYSA-M
MW407.88 g/mol
LogP0.62
Rot. Bonds7

About 4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate

4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate (PubChem CID 59682172) has the molecular formula C18H24ClN6O3- and a molecular weight of 407.88 g/mol. Its IUPAC name is 4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate.

Molecular Properties

Compound Name4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate
PubChem CID59682172
Molecular FormulaC18H24ClN6O3-
Molecular Weight407.88 g/mol
Exact Mass407.16
IUPAC Name4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate
SMILESCn1cc(NCl)cc1C(=O)Nc1cc(/C([O-])=N/CCN2CCOCC2)n(C)c1
InChIInChI=1S/C18H25ClN6O3/c1-23-11-13(21-18(27)16-10-14(22-19)12-24(16)2)9-15(23)17(26)20-3-4-25-5-7-28-8-6-25/h9-12,22H,3-8H2,1-2H3,(H,20,26)(H,21,27)/p-1
InChIKeyJLTZROZXPAWJHI-UHFFFAOYSA-M
XLogP0.62
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 59656712
4-formamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 127047136
S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate
CID 123406692
4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 10941267
4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid
CID 155539751
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 10984873
N-(5-acetyl-1,2-oxazol-3-yl)-2,4-difluorobenzamide;4-(chloroamino)-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate;3-[(2,4-difluorobenzoyl)amino]-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-1,2-oxazole-5-carboxamide;2,4-difluorobenzoyl chloride;ethyl 3-amino-1,2-oxazole-5-carboxylate
CID 159696224
4-(furan-3-carbonylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 11146356
4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
CID 11072450
4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 10908617
4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155555518
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 11006761

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate?
The IUPAC name of 4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate (CID 59682172) is 4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate.
What is the SMILES notation for 4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate?
The canonical SMILES for 4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate is Cn1cc(NCl)cc1C(=O)Nc1cc(/C([O-])=N/CCN2CCOCC2)n(C)c1.
What is the InChIKey of 4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate?
The InChIKey is JLTZROZXPAWJHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25ClN6O3/c1-23-11-13(21-18(27)16-10-14(22-19)12-24(16)2)9-15(23)17(26)20-3-4-25-5-7-28-8-6-25/h9-12,22H,3-8H2,1-2H3,(H,20,26)(H,21,27)/p-1.
What are the key properties of 4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate?
4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate has a molecular weight of 407.88 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloroamino)-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboximidate is sourced from PubChem (CID 59682172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).