[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone

C23H31N5O2 — CID 42952994

IUPAC[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
SMILESCCOc1ccc(CN2CCN(C(=O)C3CCCN(c4ncccn4)C3)CC2)cc1
InChIInChI=1S/C23H31N5O2/c1-2-30-21-8-6-19(7-9-21)17-26-13-15-27(16-14-26)22(29)20-5-3-12-28(18-20)23-24-10-4-11-25-23/h4,6-11,20H,2-3,5,12-18H2,1H3
InChIKeySUUWGOHAOQQUJD-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.44
Rot. Bonds6

About [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone (PubChem CID 42952994) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
PubChem CID42952994
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
SMILESCCOc1ccc(CN2CCN(C(=O)C3CCCN(c4ncccn4)C3)CC2)cc1
InChIInChI=1S/C23H31N5O2/c1-2-30-21-8-6-19(7-9-21)17-26-13-15-27(16-14-26)22(29)20-5-3-12-28(18-20)23-24-10-4-11-25-23/h4,6-11,20H,2-3,5,12-18H2,1H3
InChIKeySUUWGOHAOQQUJD-UHFFFAOYSA-N
XLogP2.44
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 39457692
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
1-[3-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55967043
(4-benzylpiperazin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 92667756
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55789552
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 3223330
[1-(1-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
(1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850146
[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 883926
[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
CID 171151329
(3,5-dimethylpiperidin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952772
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
CID 55460818

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone (CID 42952994) is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone is CCOc1ccc(CN2CCN(C(=O)C3CCCN(c4ncccn4)C3)CC2)cc1.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone?
The InChIKey is SUUWGOHAOQQUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-2-30-21-8-6-19(7-9-21)17-26-13-15-27(16-14-26)22(29)20-5-3-12-28(18-20)23-24-10-4-11-25-23/h4,6-11,20H,2-3,5,12-18H2,1H3.
What are the key properties of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone?
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone has a molecular weight of 409.53 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone is sourced from PubChem (CID 42952994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).