(2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one

C22H32N6O2 — CID 51583692

IUPAC(2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one
SMILESC[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CCCC[C@@H]1CN1CCCCCC1
InChIInChI=1S/C22H32N6O2/c1-18(30-21-11-9-19(10-12-21)28-17-23-24-25-28)22(29)27-15-7-4-8-20(27)16-26-13-5-2-3-6-14-26/h9-12,17-18,20H,2-8,13-16H2,1H3/t18-,20-/m1/s1
InChIKeyCSAWKFPALPJYNT-UYAOXDASSA-N
MW412.54 g/mol
LogP2.69
Rot. Bonds6

About (2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one

(2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one (PubChem CID 51583692) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one
PubChem CID51583692
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name(2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one
SMILESC[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CCCC[C@@H]1CN1CCCCCC1
InChIInChI=1S/C22H32N6O2/c1-18(30-21-11-9-19(10-12-21)28-17-23-24-25-28)22(29)27-15-7-4-8-20(27)16-26-13-5-2-3-6-14-26/h9-12,17-18,20H,2-8,13-16H2,1H3/t18-,20-/m1/s1
InChIKeyCSAWKFPALPJYNT-UYAOXDASSA-N
XLogP2.69
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 46633897
(3S)-N-cyclopropyl-1-[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]piperidine-3-carboxamide
CID 100815671
(3R)-N-cyclopropyl-1-[(2R)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]piperidine-3-carboxamide
CID 100815668
(2R)-1-(4-methylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one
CID 35329909
1-(4-methylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one
CID 45148172
1-[(2R)-2-ethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 95253981
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 116636000
2-[4-(tetrazol-1-yl)phenoxy]propanoic acid
CID 6485344
3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid
CID 124695958
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 119466790
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500791
(2R)-N-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 51593101

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one?
The IUPAC name of (2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one (CID 51583692) is (2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one.
What is the SMILES notation for (2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one?
The canonical SMILES for (2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one is C[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CCCC[C@@H]1CN1CCCCCC1.
What is the InChIKey of (2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one?
The InChIKey is CSAWKFPALPJYNT-UYAOXDASSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-18(30-21-11-9-19(10-12-21)28-17-23-24-25-28)22(29)27-15-7-4-8-20(27)16-26-13-5-2-3-6-14-26/h9-12,17-18,20H,2-8,13-16H2,1H3/t18-,20-/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one?
(2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one has a molecular weight of 412.54 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-(azepan-1-ylmethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one is sourced from PubChem (CID 51583692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).