1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone

C17H31N3O2 — CID 97038948

IUPAC1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C[C@@H](O)C2CC2)CC1)N1CCCCCC1
InChIInChI=1S/C17H31N3O2/c21-16(15-5-6-15)13-18-9-11-19(12-10-18)14-17(22)20-7-3-1-2-4-8-20/h15-16,21H,1-14H2/t16-/m1/s1
InChIKeyXVXUQSMBAHYWDH-MRXNPFEDSA-N
MW309.45 g/mol
LogP0.78
Rot. Bonds5

About 1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone (PubChem CID 97038948) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone
PubChem CID97038948
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C[C@@H](O)C2CC2)CC1)N1CCCCCC1
InChIInChI=1S/C17H31N3O2/c21-16(15-5-6-15)13-18-9-11-19(12-10-18)14-17(22)20-7-3-1-2-4-8-20/h15-16,21H,1-14H2/t16-/m1/s1
InChIKeyXVXUQSMBAHYWDH-MRXNPFEDSA-N
XLogP0.78
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(2-Cyclopropyl-2-hydroxyethyl)piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
CID 71783272
1-(Azepan-1-yl)-2-(4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl)ethanone
CID 71783273
1-(Azepan-1-yl)-2-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 71783366
1-Ethyl-4-(2-hydroxy-3-methylpentyl)piperazin-2-one;3-methylpentan-2-ol
CID 156741773
1-(Azepan-1-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 56787481
N-(cyclopropylmethyl)-2-(3-hydroxypiperidin-1-yl)-N-methylacetamide
CID 60496700
1-(Azepan-1-yl)-2-(3-hydroxypiperidin-1-yl)ethan-1-one
CID 60645144
1-(Azepan-1-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60768603
N-(2-cyclopropyl-2-hydroxyethyl)-2-piperazin-1-ylacetamide
CID 63297408
2-[(2-Cyclopropyl-2-hydroxyethyl)amino]-1-piperidin-1-ylethanone
CID 63298633
1-(Azepan-1-yl)-2-[(2-cyclopropyl-2-hydroxyethyl)amino]ethanone
CID 63298634
1-(2-Cyclopropyl-2-hydroxyethyl)-4-methylpiperazine-2,3-dione
CID 63906390

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone (CID 97038948) is 1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone is O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone?
The InChIKey is XVXUQSMBAHYWDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H31N3O2/c21-16(15-5-6-15)13-18-9-11-19(12-10-18)14-17(22)20-7-3-1-2-4-8-20/h15-16,21H,1-14H2/t16-/m1/s1.
What are the key properties of 1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone has a molecular weight of 309.45 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 97038948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).