N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C17H21N3O3 — CID 118577605

IUPACN-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESNc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C17H21N3O3/c18-14-7-5-13(6-8-14)12-19-15(21)4-2-1-3-11-20-16(22)9-10-17(20)23/h5-10H,1-4,11-12,18H2,(H,19,21)
InChIKeyMOMOAFXTFBNVFQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.37
Rot. Bonds8

About N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 118577605) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID118577605
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESNc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C17H21N3O3/c18-14-7-5-13(6-8-14)12-19-15(21)4-2-1-3-11-20-16(22)9-10-17(20)23/h5-10H,1-4,11-12,18H2,(H,19,21)
InChIKeyMOMOAFXTFBNVFQ-UHFFFAOYSA-N
XLogP1.37
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate
CID 140783484
3-(2,5-dioxopyrrol-1-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 75295671
ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate
CID 67572848
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729
N-[2-[2-[2-[3-(4-aminophenyl)propoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 138578170
6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide
CID 155418149
5-(2,5-dioxopyrrol-1-yl)pentanehydrazide;hydrochloride
CID 91667264
18-hydroxy-N-[[4-[(18-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
CID 101321590
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
6-(2,5-dioxopyrrol-1-yl)-N'-methylhexanehydrazide;molecular hydrogen
CID 169205494

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 118577605) is N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is MOMOAFXTFBNVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c18-14-7-5-13(6-8-14)12-19-15(21)4-2-1-3-11-20-16(22)9-10-17(20)23/h5-10H,1-4,11-12,18H2,(H,19,21).
What are the key properties of N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 315.37 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 118577605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).