2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

C19H28N4O5 — CID 50782268

IUPAC2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCOCCCNC(=O)CN1CCN(c2ccc(NC(C)=O)c(C(=O)O)c2)CC1
InChIInChI=1S/C19H28N4O5/c1-14(24)21-17-5-4-15(12-16(17)19(26)27)23-9-7-22(8-10-23)13-18(25)20-6-3-11-28-2/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)
InChIKeyMOZBLQKUNCZGQY-UHFFFAOYSA-N
MW392.46 g/mol
LogP0.62
Rot. Bonds9

About 2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 50782268) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID50782268
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCOCCCNC(=O)CN1CCN(c2ccc(NC(C)=O)c(C(=O)O)c2)CC1
InChIInChI=1S/C19H28N4O5/c1-14(24)21-17-5-4-15(12-16(17)19(26)27)23-9-7-22(8-10-23)13-18(25)20-6-3-11-28-2/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)
InChIKeyMOZBLQKUNCZGQY-UHFFFAOYSA-N
XLogP0.62
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-Methyl-6-Oxidanylidene-Pyridin-3-Yl)carbonylamino]benzoic Acid
CID 122362337
5-[3-(Ethoxycarbonyl)-4-piperidinoanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 2810818
3-[[2-(Benzylamino)-2-oxoacetyl]amino]benzoic acid
CID 1883477
5-(4-Fluoro-benzylamino)-2-morpholin-4-yl-benzoic acid
CID 1941989
3-{[5-(ethoxycarbonyl)-5-methyl-2-oxo-1-phenyl-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 3798521
2-{[3-(Acetylamino)benzoyl]amino}benzoic acid
CID 869636
Benzoic acid, p-(2-aminoacetamido)-(6CI,7CI,8CI)
CID 82005
Anthranilic acid, N-(dimethylcarbamoylmethyl)-, ethyl ester
CID 583524
Bas 10144877
CID 6484131
Benzoic acid, 5-(acetylamino)-2-amino-
CID 170890
2-{[4-(2-(S)-Acetylamino-2-pentylcarbamoylethyl)-phenyl]oxalylamino}benzoic Acid
CID 11733586
2-{[4-(2-Acetylamino-2-pentylcarbamoylethyl)-2-piperidin-1-ylphenyl]oxalylamino}benzoic Acid
CID 11813772

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 50782268) is 2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is COCCCNC(=O)CN1CCN(c2ccc(NC(C)=O)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is MOZBLQKUNCZGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-14(24)21-17-5-4-15(12-16(17)19(26)27)23-9-7-22(8-10-23)13-18(25)20-6-3-11-28-2/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,25)(H,21,24)(H,26,27).
What are the key properties of 2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 392.46 g/mol, XLogP of 0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50782268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).