(4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium

C17H27N2O3+ — CID 102464332

IUPAC(4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium
SMILESCCOc1ccc([NH2+]C(=O)O[C@@H](C)CN2CCCCC2)cc1
InChIInChI=1S/C17H26N2O3/c1-3-21-16-9-7-15(8-10-16)18-17(20)22-14(2)13-19-11-5-4-6-12-19/h7-10,14H,3-6,11-13H2,1-2H3,(H,18,20)/p+1/t14-/m0/s1
InChIKeyLFQTTWOVAJBALG-AWEZNQCLSA-O
MW307.41 g/mol
LogP2.29
Rot. Bonds6

About (4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium

(4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium (PubChem CID 102464332) has the molecular formula C17H27N2O3+ and a molecular weight of 307.41 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium
PubChem CID102464332
Molecular FormulaC17H27N2O3+
Molecular Weight307.41 g/mol
Exact Mass307.20
IUPAC Name(4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium
SMILESCCOc1ccc([NH2+]C(=O)O[C@@H](C)CN2CCCCC2)cc1
InChIInChI=1S/C17H26N2O3/c1-3-21-16-9-7-15(8-10-16)18-17(20)22-14(2)13-19-11-5-4-6-12-19/h7-10,14H,3-6,11-13H2,1-2H3,(H,18,20)/p+1/t14-/m0/s1
InChIKeyLFQTTWOVAJBALG-AWEZNQCLSA-O
XLogP2.29
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-pyrrolidin-1-ylpropan-2-yl 2-(4-methoxyphenoxy)acetate
CID 3781390
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
1-piperidin-1-ylpropan-2-yl 2-(4-fluorophenoxy)acetate
CID 2928612
1-piperidin-1-ylpropan-2-yl 2-(4-chlorophenoxy)acetate chloride
CID 53351977
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(4-heptoxyphenyl)carbamate
CID 101362582
2-(azepan-1-yl)-1-(4-ethoxyphenyl)ethanamine
CID 16643631
1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone
CID 82037445
hydron;1-pyrrolidin-1-ylpropan-2-yl 2-(4-methoxyphenyl)acetate;chloride
CID 646573
N-(4-methoxyphenyl)-N-(1-piperidin-1-ylpropan-2-yl)propanamide
CID 24843780
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
4-ethoxy-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47062275

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium?
The IUPAC name of (4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium (CID 102464332) is (4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium.
What is the SMILES notation for (4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium?
The canonical SMILES for (4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium is CCOc1ccc([NH2+]C(=O)O[C@@H](C)CN2CCCCC2)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium?
The InChIKey is LFQTTWOVAJBALG-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H26N2O3/c1-3-21-16-9-7-15(8-10-16)18-17(20)22-14(2)13-19-11-5-4-6-12-19/h7-10,14H,3-6,11-13H2,1-2H3,(H,18,20)/p+1/t14-/m0/s1.
What are the key properties of (4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium?
(4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium has a molecular weight of 307.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[(2S)-1-piperidin-1-ylpropan-2-yl]oxycarbonylazanium is sourced from PubChem (CID 102464332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).