4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline

C17H29N3O2 — CID 129408485

IUPAC4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline
SMILESCOCC[C@@H]1CN(c2ccc(N)c(OC(C)C)c2)CCN1C
InChIInChI=1S/C17H29N3O2/c1-13(2)22-17-11-14(5-6-16(17)18)20-9-8-19(3)15(12-20)7-10-21-4/h5-6,11,13,15H,7-10,12,18H2,1-4H3/t15-/m1/s1
InChIKeyDPJKFPWHNCHLDQ-OAHLLOKOSA-N
MW307.44 g/mol
LogP2.21
Rot. Bonds6

About 4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline

4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline (PubChem CID 129408485) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline.

Molecular Properties

Compound Name4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline
PubChem CID129408485
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline
SMILESCOCC[C@@H]1CN(c2ccc(N)c(OC(C)C)c2)CCN1C
InChIInChI=1S/C17H29N3O2/c1-13(2)22-17-11-14(5-6-16(17)18)20-9-8-19(3)15(12-20)7-10-21-4/h5-6,11,13,15H,7-10,12,18H2,1-4H3/t15-/m1/s1
InChIKeyDPJKFPWHNCHLDQ-OAHLLOKOSA-N
XLogP2.21
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline?
The IUPAC name of 4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline (CID 129408485) is 4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline.
What is the SMILES notation for 4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline?
The canonical SMILES for 4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline is COCC[C@@H]1CN(c2ccc(N)c(OC(C)C)c2)CCN1C.
What is the InChIKey of 4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline?
The InChIKey is DPJKFPWHNCHLDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-13(2)22-17-11-14(5-6-16(17)18)20-9-8-19(3)15(12-20)7-10-21-4/h5-6,11,13,15H,7-10,12,18H2,1-4H3/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline?
4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline has a molecular weight of 307.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yloxyaniline is sourced from PubChem (CID 129408485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).