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

C24H30N4O5 — CID 46285353

IUPAC3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCOCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C24H30N4O5/c1-33-15-5-10-25-22(29)17-27-11-13-28(14-12-27)21-9-8-19(24(31)32)16-20(21)26-23(30)18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyCTIQHNIEMMMFTN-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.91
Rot. Bonds10

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

3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 46285353) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID46285353
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCOCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C24H30N4O5/c1-33-15-5-10-25-22(29)17-27-11-13-28(14-12-27)21-9-8-19(24(31)32)16-20(21)26-23(30)18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyCTIQHNIEMMMFTN-UHFFFAOYSA-N
XLogP1.91
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.91
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-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054236
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
CID 20930227
3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 20930248
4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781865
4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053827
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
CID 146054218
5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766193
N-(3-methoxypropyl)-2-[4-[2-oxo-2-(phenylcarbamoylamino)ethyl]piperazin-1-yl]acetamide
CID 24507369
4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid
CID 46285388
3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053815

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 46285353) is 3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is COCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccccc2)CC1.
What is the InChIKey of 3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is CTIQHNIEMMMFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-33-15-5-10-25-22(29)17-27-11-13-28(14-12-27)21-9-8-19(24(31)32)16-20(21)26-23(30)18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 454.53 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46285353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).