5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid

C15H22N2O3 — CID 60953988

IUPAC5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CCCC(=O)O
InChIInChI=1S/C15H22N2O3/c1-16(2)13-9-7-12(8-10-13)11-17(3)14(18)5-4-6-15(19)20/h7-10H,4-6,11H2,1-3H3,(H,19,20)
InChIKeyKPVSBDWDKUKKSO-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.97
Rot. Bonds7

About 5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid

5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid (PubChem CID 60953988) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid
PubChem CID60953988
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CCCC(=O)O
InChIInChI=1S/C15H22N2O3/c1-16(2)13-9-7-12(8-10-13)11-17(3)14(18)5-4-6-15(19)20/h7-10H,4-6,11H2,1-3H3,(H,19,20)
InChIKeyKPVSBDWDKUKKSO-UHFFFAOYSA-N
XLogP1.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 60672644
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-4-oxobutanamide
CID 78801197
N-benzyl-N-methylpentanamide
CID 4629611
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(phenylcarbamoylamino)propanamide
CID 35603930
N-[(4-bromophenyl)methyl]-N-methyl-N',N'-dipropylpentanediamide
CID 56538297
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327
4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
CID 60699252
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62492005
N-benzyl-N-methyl-4-(methylamino)butanamide
CID 60842037
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-hydroxypentanamide
CID 79191359
6-[[2-[4-(dimethylamino)phenyl]acetyl]amino]hexanoic acid
CID 57495425

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid (CID 60953988) is 5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid is CN(Cc1ccc(N(C)C)cc1)C(=O)CCCC(=O)O.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid?
The InChIKey is KPVSBDWDKUKKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16(2)13-9-7-12(8-10-13)11-17(3)14(18)5-4-6-15(19)20/h7-10H,4-6,11H2,1-3H3,(H,19,20).
What are the key properties of 5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid?
5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 60953988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).