2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid

C14H28N4O3 — CID 62310718

IUPAC2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCCCCN(C)C)CC1
InChIInChI=1S/C14H28N4O3/c1-12(13(19)20)17-8-10-18(11-9-17)14(21)15-6-4-5-7-16(2)3/h12H,4-11H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyKFWKEENDDYUXAW-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.13
Rot. Bonds7

About 2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid

2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 62310718) has the molecular formula C14H28N4O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid
PubChem CID62310718
Molecular FormulaC14H28N4O3
Molecular Weight300.40 g/mol
Exact Mass300.22
IUPAC Name2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCCCCN(C)C)CC1
InChIInChI=1S/C14H28N4O3/c1-12(13(19)20)17-8-10-18(11-9-17)14(21)15-6-4-5-7-16(2)3/h12H,4-11H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyKFWKEENDDYUXAW-UHFFFAOYSA-N
XLogP0.13
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 63960354
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid
CID 114525897
2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62693120
N-[3-(dimethylamino)propyl]morpholine-4-carboxamide
CID 3255795
N-[6-(aziridine-1-carbonylamino)hexyl]aziridine-1-carboxamide
CID 16758
2-[4-[2-hydroxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62309701
N-[3-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105897
1-[4-(dimethylamino)butylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63137282
6-[(4-butan-2-ylpiperazine-1-carbonyl)amino]hexanoic acid
CID 62775914
2-[4-[ethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62311309
4-(1-amino-1-oxopropan-2-yl)-N-propylpiperazine-1-carboxamide
CID 110750008
2-methyl-5-[(4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 113440701

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid (CID 62310718) is 2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)NCCCCN(C)C)CC1.
What is the InChIKey of 2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is KFWKEENDDYUXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3/c1-12(13(19)20)17-8-10-18(11-9-17)14(21)15-6-4-5-7-16(2)3/h12H,4-11H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid?
2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 300.40 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62310718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).