[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate

C23H29N3O4 — CID 7602848

IUPAC[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NCCO)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H29N3O4/c1-17(30-23(29)20-7-3-4-8-21(20)24-13-16-27)22(28)25-18-9-11-19(12-10-18)26-14-5-2-6-15-26/h3-4,7-12,17,24,27H,2,5-6,13-16H2,1H3,(H,25,28)/t17-/m0/s1
InChIKeyNNVJFVVNFPWXOX-KRWDZBQOSA-N
MW411.50 g/mol
LogP3.27
Rot. Bonds8

About [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 7602848) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
PubChem CID7602848
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NCCO)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H29N3O4/c1-17(30-23(29)20-7-3-4-8-21(20)24-13-16-27)22(28)25-18-9-11-19(12-10-18)26-14-5-2-6-15-26/h3-4,7-12,17,24,27H,2,5-6,13-16H2,1H3,(H,25,28)/t17-/m0/s1
InChIKeyNNVJFVVNFPWXOX-KRWDZBQOSA-N
XLogP3.27
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate
CID 8606888
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602890
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 55308815
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602707
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-methylfuran-3-carboxylate
CID 8968505
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8860962
methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 55434513
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602760
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7149793

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate (CID 7602848) is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate is C[C@H](OC(=O)c1ccccc1NCCO)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is NNVJFVVNFPWXOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-17(30-23(29)20-7-3-4-8-21(20)24-13-16-27)22(28)25-18-9-11-19(12-10-18)26-14-5-2-6-15-26/h3-4,7-12,17,24,27H,2,5-6,13-16H2,1H3,(H,25,28)/t17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 411.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 7602848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).