1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone

C21H31N3O4 — CID 9474993

IUPAC1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(C(C)=O)C3)CC2)cc1OC
InChIInChI=1S/C21H31N3O4/c1-16(25)24-8-4-5-18(15-24)21(26)23-11-9-22(10-12-23)14-17-6-7-19(27-2)20(13-17)28-3/h6-7,13,18H,4-5,8-12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyXRSNNIKHMQPQLH-GOSISDBHSA-N
MW389.50 g/mol
LogP1.61
Rot. Bonds5

About 1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone

1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 9474993) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID9474993
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(C(C)=O)C3)CC2)cc1OC
InChIInChI=1S/C21H31N3O4/c1-16(25)24-8-4-5-18(15-24)21(26)23-11-9-22(10-12-23)14-17-6-7-19(27-2)20(13-17)28-3/h6-7,13,18H,4-5,8-12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyXRSNNIKHMQPQLH-GOSISDBHSA-N
XLogP1.61
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 2933537
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
CID 2913614
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 39457692
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108534070
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90483542
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570
1-[4-(1-acetylpiperidine-3-carbonyl)piperazin-1-yl]ethanone
CID 110686076

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone (CID 9474993) is 1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone is COc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(C(C)=O)C3)CC2)cc1OC.
What is the InChIKey of 1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is XRSNNIKHMQPQLH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16(25)24-8-4-5-18(15-24)21(26)23-11-9-22(10-12-23)14-17-6-7-19(27-2)20(13-17)28-3/h6-7,13,18H,4-5,8-12,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 389.50 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 9474993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).