(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde

C16H28ClN3O2 — CID 178147981

IUPAC(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde
SMILESCC(C)C1CCN(C=O)C1.CN1CCN(C(=O)/C=C\Cl)CC1
InChIInChI=1S/C8H13ClN2O.C8H15NO/c1-10-4-6-11(7-5-10)8(12)2-3-9;1-7(2)8-3-4-9(5-8)6-10/h2-3H,4-7H2,1H3;6-8H,3-5H2,1-2H3/b3-2-;
InChIKeyPBVOSZZYXDGIQJ-OLGQORCHSA-N
MW329.87 g/mol
LogP1.63
Rot. Bonds3

About (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde

(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde (PubChem CID 178147981) has the molecular formula C16H28ClN3O2 and a molecular weight of 329.87 g/mol. Its IUPAC name is (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde
PubChem CID178147981
Molecular FormulaC16H28ClN3O2
Molecular Weight329.87 g/mol
Exact Mass329.19
IUPAC Name(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde
SMILESCC(C)C1CCN(C=O)C1.CN1CCN(C(=O)/C=C\Cl)CC1
InChIInChI=1S/C8H13ClN2O.C8H15NO/c1-10-4-6-11(7-5-10)8(12)2-3-9;1-7(2)8-3-4-9(5-8)6-10/h2-3H,4-7H2,1H3;6-8H,3-5H2,1-2H3/b3-2-;
InChIKeyPBVOSZZYXDGIQJ-OLGQORCHSA-N
XLogP1.63
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-ylpiperidine-1-carbaldehyde
CID 45083861
(4-methylpiperazin-1-yl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 155200064
4-propan-2-ylazepane-1-carbaldehyde
CID 64991796
3-butan-2-ylpyrrolidine-1-carbaldehyde
CID 143846551
(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
CID 121486095
4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108517141
3-methyl-6-propan-2-ylazepane-1-carbaldehyde
CID 174874844
1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]ethanone
CID 90251705
1-methyl-3-propan-2-ylpyrrolidine
CID 21355395
2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3273405
2-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 90077533
(4-methylpiperazin-1-yl)-(2-methyl-3-propan-2-ylcyclopropyl)methanone
CID 164726814

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde?
The IUPAC name of (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde (CID 178147981) is (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde?
The canonical SMILES for (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde is CC(C)C1CCN(C=O)C1.CN1CCN(C(=O)/C=C\Cl)CC1.
What is the InChIKey of (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde?
The InChIKey is PBVOSZZYXDGIQJ-OLGQORCHSA-N. The full InChI is InChI=1S/C8H13ClN2O.C8H15NO/c1-10-4-6-11(7-5-10)8(12)2-3-9;1-7(2)8-3-4-9(5-8)6-10/h2-3H,4-7H2,1H3;6-8H,3-5H2,1-2H3/b3-2-;.
What are the key properties of (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde?
(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde has a molecular weight of 329.87 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 178147981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).