2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid

C18H26N4O4 — CID 4870411

IUPAC2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)NC(C)C(=O)O)cc2)CC1
InChIInChI=1S/C18H26N4O4/c1-3-4-16(23)22-11-9-21(10-12-22)15-7-5-14(6-8-15)20-18(26)19-13(2)17(24)25/h5-8,13H,3-4,9-12H2,1-2H3,(H,24,25)(H2,19,20,26)
InChIKeyXQKSQEQPJWCODJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.73
Rot. Bonds6

About 2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid

2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid (PubChem CID 4870411) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid
PubChem CID4870411
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)NC(C)C(=O)O)cc2)CC1
InChIInChI=1S/C18H26N4O4/c1-3-4-16(23)22-11-9-21(10-12-22)15-7-5-14(6-8-15)20-18(26)19-13(2)17(24)25/h5-8,13H,3-4,9-12H2,1-2H3,(H,24,25)(H2,19,20,26)
InChIKeyXQKSQEQPJWCODJ-UHFFFAOYSA-N
XLogP1.73
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid
CID 4899729
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide
CID 3807115
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
2-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 4026936
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 5224013
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
CID 112988776
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
CID 3619505
2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
CID 3250438
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid (CID 4870411) is 2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid is CCCC(=O)N1CCN(c2ccc(NC(=O)NC(C)C(=O)O)cc2)CC1.
What is the InChIKey of 2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is XQKSQEQPJWCODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-3-4-16(23)22-11-9-21(10-12-22)15-7-5-14(6-8-15)20-18(26)19-13(2)17(24)25/h5-8,13H,3-4,9-12H2,1-2H3,(H,24,25)(H2,19,20,26).
What are the key properties of 2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid?
2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 362.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 4870411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).