1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

C17H31N3O2 — CID 97131941

IUPAC1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESC=CC[C@]1(CO)CCCN(C(=O)CCN2CCN(C)CC2)C1
InChIInChI=1S/C17H31N3O2/c1-3-6-17(15-21)7-4-8-20(14-17)16(22)5-9-19-12-10-18(2)11-13-19/h3,21H,1,4-15H2,2H3/t17-/m0/s1
InChIKeyWVORBILRMKUKOX-KRWDZBQOSA-N
MW309.45 g/mol
LogP0.80
Rot. Bonds6

About 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 97131941) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID97131941
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESC=CC[C@]1(CO)CCCN(C(=O)CCN2CCN(C)CC2)C1
InChIInChI=1S/C17H31N3O2/c1-3-6-17(15-21)7-4-8-20(14-17)16(22)5-9-19-12-10-18(2)11-13-19/h3,21H,1,4-15H2,2H3/t17-/m0/s1
InChIKeyWVORBILRMKUKOX-KRWDZBQOSA-N
XLogP0.80
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (CID 97131941) is 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is C=CC[C@]1(CO)CCCN(C(=O)CCN2CCN(C)CC2)C1.
What is the InChIKey of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is WVORBILRMKUKOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-3-6-17(15-21)7-4-8-20(14-17)16(22)5-9-19-12-10-18(2)11-13-19/h3,21H,1,4-15H2,2H3/t17-/m0/s1.
What are the key properties of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 309.45 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 97131941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).