7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium

C17H29N4O2+ — CID 142989747

IUPAC7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium
SMILESCN(C)c1ccc(CNC(=O)NCCCCCCC([NH3+])=O)cc1
InChIInChI=1S/C17H28N4O2/c1-21(2)15-10-8-14(9-11-15)13-20-17(23)19-12-6-4-3-5-7-16(18)22/h8-11H,3-7,12-13H2,1-2H3,(H2,18,22)(H2,19,20,23)/p+1
InChIKeyLJYPAPGVAZRLBX-UHFFFAOYSA-O
MW321.44 g/mol
LogP1.27
Rot. Bonds10

About 7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium

7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium (PubChem CID 142989747) has the molecular formula C17H29N4O2+ and a molecular weight of 321.44 g/mol. Its IUPAC name is 7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium.

Molecular Properties

Compound Name7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium
PubChem CID142989747
Molecular FormulaC17H29N4O2+
Molecular Weight321.44 g/mol
Exact Mass321.23
IUPAC Name7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium
SMILESCN(C)c1ccc(CNC(=O)NCCCCCCC([NH3+])=O)cc1
InChIInChI=1S/C17H28N4O2/c1-21(2)15-10-8-14(9-11-15)13-20-17(23)19-12-6-4-3-5-7-16(18)22/h8-11H,3-7,12-13H2,1-2H3,(H2,18,22)(H2,19,20,23)/p+1
InChIKeyLJYPAPGVAZRLBX-UHFFFAOYSA-O
XLogP1.27
TPSA89.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea
CID 38949005
N-[[4-(dimethylamino)phenyl]methyl]octadecanamide
CID 154276818
4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide
CID 86596090
7-amino-N-[[4-(dimethylamino)phenyl]methyl]heptanamide
CID 61250502
6-[[2-[4-(dimethylamino)phenyl]acetyl]amino]hexanoic acid
CID 57495425
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924358
N-[4-[[4-(dimethylamino)phenyl]methylamino]butyl]-N'-hydroxyhexanediamide
CID 11562024
N-[[4-(dimethylamino)phenyl]methyl]-4-(methylamino)butanamide
CID 61248604
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea
CID 52546228
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium?
The IUPAC name of 7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium (CID 142989747) is 7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium.
What is the SMILES notation for 7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium?
The canonical SMILES for 7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium is CN(C)c1ccc(CNC(=O)NCCCCCCC([NH3+])=O)cc1.
What is the InChIKey of 7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium?
The InChIKey is LJYPAPGVAZRLBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H28N4O2/c1-21(2)15-10-8-14(9-11-15)13-20-17(23)19-12-6-4-3-5-7-16(18)22/h8-11H,3-7,12-13H2,1-2H3,(H2,18,22)(H2,19,20,23)/p+1.
What are the key properties of 7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium?
7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium has a molecular weight of 321.44 g/mol, XLogP of 1.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium is sourced from PubChem (CID 142989747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).