6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide

C21H29N5O2 — CID 54140969

IUPAC6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide
SMILESC/N=N/c1ccc(CC(=O)c2cc(NC(=O)CCCCCNC)cn2C)cc1
InChIInChI=1S/C21H29N5O2/c1-22-12-6-4-5-7-21(28)24-18-14-19(26(3)15-18)20(27)13-16-8-10-17(11-9-16)25-23-2/h8-11,14-15,22H,4-7,12-13H2,1-3H3,(H,24,28)/b25-23+
InChIKeyJYPOCBGXUPBKGJ-WJTDDFOZSA-N
MW383.50 g/mol
LogP3.88
Rot. Bonds11

About 6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide

6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide (PubChem CID 54140969) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide.

Molecular Properties

Compound Name6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide
PubChem CID54140969
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide
SMILESC/N=N/c1ccc(CC(=O)c2cc(NC(=O)CCCCCNC)cn2C)cc1
InChIInChI=1S/C21H29N5O2/c1-22-12-6-4-5-7-21(28)24-18-14-19(26(3)15-18)20(27)13-16-8-10-17(11-9-16)25-23-2/h8-11,14-15,22H,4-7,12-13H2,1-3H3,(H,24,28)/b25-23+
InChIKeyJYPOCBGXUPBKGJ-WJTDDFOZSA-N
XLogP3.88
TPSA87.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 158605579
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119719005
ethyl 1-methyl-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrrole-2-carboxylate
CID 90292042
N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496
N-(3,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842744
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
N-(3-fluoro-4-methylphenyl)-4-(methylamino)butanamide
CID 60841509
2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 113342153
N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-N'-hydroxyoctanediamide;vanadium(2+);hydrochloride
CID 10462632
4-(methylamino)-N-phenylbutanamide;hydrochloride
CID 75493451
4-(methylamino)-N-(4-methylphenyl)butanamide
CID 60842217

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide?
The IUPAC name of 6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide (CID 54140969) is 6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide.
What is the SMILES notation for 6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide?
The canonical SMILES for 6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide is C/N=N/c1ccc(CC(=O)c2cc(NC(=O)CCCCCNC)cn2C)cc1.
What is the InChIKey of 6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide?
The InChIKey is JYPOCBGXUPBKGJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-22-12-6-4-5-7-21(28)24-18-14-19(26(3)15-18)20(27)13-16-8-10-17(11-9-16)25-23-2/h8-11,14-15,22H,4-7,12-13H2,1-3H3,(H,24,28)/b25-23+.
What are the key properties of 6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide?
6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide has a molecular weight of 383.50 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide is sourced from PubChem (CID 54140969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).