(2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one

C18H35N3O2 — CID 98761380

IUPAC(2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one
SMILESCCOCCN1CCN([C@H](C)C(=O)N2CCCCCC2)C[C@@H]1C
InChIInChI=1S/C18H35N3O2/c1-4-23-14-13-19-11-12-21(15-16(19)2)17(3)18(22)20-9-7-5-6-8-10-20/h16-17H,4-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyMKMWJURBBVHTDK-DLBZAZTESA-N
MW325.50 g/mol
LogP1.82
Rot. Bonds6

About (2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one

(2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one (PubChem CID 98761380) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one
PubChem CID98761380
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name(2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one
SMILESCCOCCN1CCN([C@H](C)C(=O)N2CCCCCC2)C[C@@H]1C
InChIInChI=1S/C18H35N3O2/c1-4-23-14-13-19-11-12-21(15-16(19)2)17(3)18(22)20-9-7-5-6-8-10-20/h16-17H,4-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyMKMWJURBBVHTDK-DLBZAZTESA-N
XLogP1.82
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 98761813
(2S)-2-[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95332945
(2R)-N-cyclohexyl-2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]propanamide
CID 98761401
(2R)-N-(cyclohexylmethyl)-2-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]propanamide
CID 98761337
(2R)-N-cyclopropyl-2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]propanamide
CID 98761402
1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 78963692
1-(azepan-1-yl)-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 60677400
1-(2-ethoxyethyl)-2-methylpiperidine-4-carboxylic acid
CID 106744774
2-[3-[1-(ethylamino)ethyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 63854633
1-(2-ethoxyethyl)-2-methylpyrrolidine
CID 175912703
(2R)-4-(cyclopentylmethyl)-1-(2-ethoxyethyl)-2-methylpiperazine
CID 124778699
(2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 100842222

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one (CID 98761380) is (2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one is CCOCCN1CCN([C@H](C)C(=O)N2CCCCCC2)C[C@@H]1C.
What is the InChIKey of (2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one?
The InChIKey is MKMWJURBBVHTDK-DLBZAZTESA-N. The full InChI is InChI=1S/C18H35N3O2/c1-4-23-14-13-19-11-12-21(15-16(19)2)17(3)18(22)20-9-7-5-6-8-10-20/h16-17H,4-15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one?
(2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one has a molecular weight of 325.50 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 98761380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).