2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid

C14H22N4O3 — CID 107340633

IUPAC2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid
SMILESCN(C)CCCCNC(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C14H22N4O3/c1-18(2)8-4-3-7-15-14(21)17-12-6-5-11(16-10-12)9-13(19)20/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20)(H2,15,17,21)
InChIKeyXKNJJKULJGKYGT-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.17
Rot. Bonds8

About 2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid

2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid (PubChem CID 107340633) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid
PubChem CID107340633
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid
SMILESCN(C)CCCCNC(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C14H22N4O3/c1-18(2)8-4-3-7-15-14(21)17-12-6-5-11(16-10-12)9-13(19)20/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20)(H2,15,17,21)
InChIKeyXKNJJKULJGKYGT-UHFFFAOYSA-N
XLogP1.17
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340868
2-[5-[2-(dimethylamino)propylcarbamoylamino]-2-pyridinyl]acetic acid
CID 107340627
2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340820
2-[5-(2-carbamoyloxyethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340802
2-[5-(dimethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107339518
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
2-[5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-pyridinyl]acetic acid
CID 106279156
2-[5-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-pyridinyl]acetic acid
CID 107340628
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
5-[4-(dimethylamino)butylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157813
2-[5-(carbamoylamino)-2-pyridinyl]acetic acid
CID 107339512
2-[5-[[methyl(phenyl)carbamoyl]amino]-2-pyridinyl]acetic acid
CID 107340396

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid (CID 107340633) is 2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid is CN(C)CCCCNC(=O)Nc1ccc(CC(=O)O)nc1.
What is the InChIKey of 2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid?
The InChIKey is XKNJJKULJGKYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-18(2)8-4-3-7-15-14(21)17-12-6-5-11(16-10-12)9-13(19)20/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20)(H2,15,17,21).
What are the key properties of 2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid?
2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid has a molecular weight of 294.36 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid is sourced from PubChem (CID 107340633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).