3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid

C14H17Cl2N3O3 — CID 122017871

IUPAC3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C14H17Cl2N3O3/c15-10-2-1-3-11(16)13(10)18-6-8-19(9-7-18)14(22)17-5-4-12(20)21/h1-3H,4-9H2,(H,17,22)(H,20,21)
InChIKeyWJJKUUNNJAUBCW-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.30
Rot. Bonds4

About 3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid

3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 122017871) has the molecular formula C14H17Cl2N3O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is 3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
PubChem CID122017871
Molecular FormulaC14H17Cl2N3O3
Molecular Weight346.21 g/mol
Exact Mass345.06
IUPAC Name3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C14H17Cl2N3O3/c15-10-2-1-3-11(16)13(10)18-6-8-19(9-7-18)14(22)17-5-4-12(20)21/h1-3H,4-9H2,(H,17,22)(H,20,21)
InChIKeyWJJKUUNNJAUBCW-UHFFFAOYSA-N
XLogP2.30
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109230
3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122018064
4-(2,6-dichlorophenyl)-N-phenylpiperazine-1-carboxamide
CID 113080443
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019322
3-[[4-(6-ethoxy-2-pyridinyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122018993
3-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017791
3-[[4-(4-hydroxybenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019335
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224
4-(2-chlorophenyl)-N-[2-[(S)-phenylsulfinyl]ethyl]piperazine-1-carboxamide
CID 97016345
4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021791
N-(4-cyanophenyl)-4-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 113114814

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid (CID 122017871) is 3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCN(c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is WJJKUUNNJAUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O3/c15-10-2-1-3-11(16)13(10)18-6-8-19(9-7-18)14(22)17-5-4-12(20)21/h1-3H,4-9H2,(H,17,22)(H,20,21).
What are the key properties of 3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 346.21 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122017871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).