2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid

C23H35N3O4 — CID 50807118

IUPAC2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C23H35N3O4/c1-2-3-4-22(27)24-19-5-6-21(20(17-19)23(28)29)26-11-8-18(9-12-26)7-10-25-13-15-30-16-14-25/h5-6,17-18H,2-4,7-16H2,1H3,(H,24,27)(H,28,29)
InChIKeySGIYUZDOXSWCLW-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.45
Rot. Bonds9

About 2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid

2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid (PubChem CID 50807118) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid.

Molecular Properties

Compound Name2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid
PubChem CID50807118
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C23H35N3O4/c1-2-3-4-22(27)24-19-5-6-21(20(17-19)23(28)29)26-11-8-18(9-12-26)7-10-25-13-15-30-16-14-25/h5-6,17-18H,2-4,7-16H2,1H3,(H,24,27)(H,28,29)
InChIKeySGIYUZDOXSWCLW-UHFFFAOYSA-N
XLogP3.45
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide
CID 42659443
5-(heptanoylamino)-2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 5141483
5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060849
2-(4-benzylpiperidin-1-yl)-5-(butanoylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751292
5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806957
propyl 2-morpholin-4-yl-5-(pentanoylamino)benzoate
CID 7328805
5-(dodecanoylamino)-N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751410
3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 53053127
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061023
5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055445
2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-(decanoylamino)benzamide
CID 4012959
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid?
The IUPAC name of 2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid (CID 50807118) is 2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid.
What is the SMILES notation for 2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid?
The canonical SMILES for 2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid is CCCCC(=O)Nc1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid?
The InChIKey is SGIYUZDOXSWCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-2-3-4-22(27)24-19-5-6-21(20(17-19)23(28)29)26-11-8-18(9-12-26)7-10-25-13-15-30-16-14-25/h5-6,17-18H,2-4,7-16H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid?
2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid has a molecular weight of 417.55 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid is sourced from PubChem (CID 50807118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).