phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone

C23H29N3O2 — CID 68700958

IUPACphenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc(OC[C@H]3CCCNC3)cc2)CC1
InChIInChI=1S/C23H29N3O2/c27-23(20-6-2-1-3-7-20)26-15-13-25(14-16-26)21-8-10-22(11-9-21)28-18-19-5-4-12-24-17-19/h1-3,6-11,19,24H,4-5,12-18H2/t19-/m0/s1
InChIKeyCHJXDGQAMQNSNC-IBGZPJMESA-N
MW379.50 g/mol
LogP3.03
Rot. Bonds5

About phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone

phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone (PubChem CID 68700958) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone
PubChem CID68700958
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Namephenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc(OC[C@H]3CCCNC3)cc2)CC1
InChIInChI=1S/C23H29N3O2/c27-23(20-6-2-1-3-7-20)26-15-13-25(14-16-26)21-8-10-22(11-9-21)28-18-19-5-4-12-24-17-19/h1-3,6-11,19,24H,4-5,12-18H2/t19-/m0/s1
InChIKeyCHJXDGQAMQNSNC-IBGZPJMESA-N
XLogP3.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperidin-1-yl)-[4-[[(3R)-piperidin-3-yl]methoxy]phenyl]methanone
CID 95169844
(3S)-3-(phenoxymethyl)piperidine
CID 26190643
(3S)-3-[(4-phenylphenoxy)methyl]piperidine
CID 42427138
[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418066
piperidin-3-ylmethyl benzoate
CID 53409803
ethyl 4-(piperidin-3-ylmethoxy)benzoate
CID 24902373
[(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-phenylmethanone
CID 95097695
(3S)-3-[(4-fluorophenoxy)methyl]piperidine
CID 42427122
ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830939
2-[4-(4-phenylpiperazine-1-carbonyl)phenoxy]acetamide
CID 27671794
(3S)-3-(naphthalen-2-yloxymethyl)piperidine
CID 26190856
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone (CID 68700958) is phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone is O=C(c1ccccc1)N1CCN(c2ccc(OC[C@H]3CCCNC3)cc2)CC1.
What is the InChIKey of phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone?
The InChIKey is CHJXDGQAMQNSNC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O2/c27-23(20-6-2-1-3-7-20)26-15-13-25(14-16-26)21-8-10-22(11-9-21)28-18-19-5-4-12-24-17-19/h1-3,6-11,19,24H,4-5,12-18H2/t19-/m0/s1.
What are the key properties of phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone?
phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone has a molecular weight of 379.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68700958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).