4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide

C18H27N3O4 — CID 95630489

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide
SMILESCCOc1cccc(NC(=O)N2CCN(C[C@H]3COCCO3)CC2)c1
InChIInChI=1S/C18H27N3O4/c1-2-24-16-5-3-4-15(12-16)19-18(22)21-8-6-20(7-9-21)13-17-14-23-10-11-25-17/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,19,22)/t17-/m0/s1
InChIKeyPMQYSWWJKKCBFD-KRWDZBQOSA-N
MW349.43 g/mol
LogP1.65
Rot. Bonds5

About 4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide

4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide (PubChem CID 95630489) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide
PubChem CID95630489
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide
SMILESCCOc1cccc(NC(=O)N2CCN(C[C@H]3COCCO3)CC2)c1
InChIInChI=1S/C18H27N3O4/c1-2-24-16-5-3-4-15(12-16)19-18(22)21-8-6-20(7-9-21)13-17-14-23-10-11-25-17/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,19,22)/t17-/m0/s1
InChIKeyPMQYSWWJKKCBFD-KRWDZBQOSA-N
XLogP1.65
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 95352096
4-(oxolan-2-ylmethyl)-N-(3-prop-2-enoxyphenyl)piperazine-1-carboxamide
CID 56826993
N-(4-ethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105474
N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide
CID 95630524
N-(3-ethoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 136571741
N-[3-(methoxymethyl)phenyl]-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 95311462
N-(4-ethoxyphenyl)-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
CID 122336905
N-(6-ethoxy-3-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine-1-carboxamide
CID 126781942
2-ethyl-N-(3-phenoxyphenyl)morpholine-4-carboxamide
CID 75405540
2-[3-(morpholine-4-carbonylamino)phenoxy]acetic acid
CID 61187144
N-[3-(difluoromethoxy)phenyl]-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
CID 122336923
1-[[3-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075805

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide (CID 95630489) is 4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide is CCOc1cccc(NC(=O)N2CCN(C[C@H]3COCCO3)CC2)c1.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is PMQYSWWJKKCBFD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-24-16-5-3-4-15(12-16)19-18(22)21-8-6-20(7-9-21)13-17-14-23-10-11-25-17/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,19,22)/t17-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide?
4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 95630489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).