(E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol

C14H29N3O — CID 174260801

IUPAC(E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol
SMILESCC(C)N1CCN(C(O)/C=C/CN(C)C)CC1C
InChIInChI=1S/C14H29N3O/c1-12(2)17-10-9-16(11-13(17)3)14(18)7-6-8-15(4)5/h6-7,12-14,18H,8-11H2,1-5H3/b7-6+
InChIKeyZBCWIIXOKZICST-VOTSOKGWSA-N
MW255.41 g/mol
LogP0.84
Rot. Bonds5

About (E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol

(E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol (PubChem CID 174260801) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol
PubChem CID174260801
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name(E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol
SMILESCC(C)N1CCN(C(O)/C=C/CN(C)C)CC1C
InChIInChI=1S/C14H29N3O/c1-12(2)17-10-9-16(11-13(17)3)14(18)7-6-8-15(4)5/h6-7,12-14,18H,8-11H2,1-5H3/b7-6+
InChIKeyZBCWIIXOKZICST-VOTSOKGWSA-N
XLogP0.84
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 50.84
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 (E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol?
The IUPAC name of (E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol (CID 174260801) is (E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol?
The canonical SMILES for (E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol is CC(C)N1CCN(C(O)/C=C/CN(C)C)CC1C.
What is the InChIKey of (E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol?
The InChIKey is ZBCWIIXOKZICST-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H29N3O/c1-12(2)17-10-9-16(11-13(17)3)14(18)7-6-8-15(4)5/h6-7,12-14,18H,8-11H2,1-5H3/b7-6+.
What are the key properties of (E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol?
(E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol has a molecular weight of 255.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-ol is sourced from PubChem (CID 174260801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).