acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine

C13H22ClN3 — CID 142969803

IUPACacetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine
SMILESC#C.C/C(Cl)=C(\C=C/CN)N1CCN(C)CC1
InChIInChI=1S/C11H20ClN3.C2H2/c1-10(12)11(4-3-5-13)15-8-6-14(2)7-9-15;1-2/h3-4H,5-9,13H2,1-2H3;1-2H/b4-3-,11-10-;
InChIKeyQBSGKNKFHXSMIB-VEVJROGOSA-N
MW255.79 g/mol
LogP1.47
Rot. Bonds3

About acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine

acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine (PubChem CID 142969803) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine.

Molecular Properties

Compound Nameacetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine
PubChem CID142969803
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Nameacetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine
SMILESC#C.C/C(Cl)=C(\C=C/CN)N1CCN(C)CC1
InChIInChI=1S/C11H20ClN3.C2H2/c1-10(12)11(4-3-5-13)15-8-6-14(2)7-9-15;1-2/h3-4H,5-9,13H2,1-2H3;1-2H/b4-3-,11-10-;
InChIKeyQBSGKNKFHXSMIB-VEVJROGOSA-N
XLogP1.47
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-amine
CID 175936415
1-(4-methylpiperazin-1-yl)ethanone
CID 550758
formaldehyde;methane;1-(4-methylpiperazin-1-yl)ethanone
CID 143691065
acetylene;methanol;(Z)-3-(1-piperidin-1-ylethylideneamino)prop-2-en-1-amine
CID 156802102
(2Z,4Z)-5-(methylideneamino)-4-(1-methylpiperidin-4-yl)penta-2,4-dien-1-amine
CID 167039292
(Z)-3-(4-methylpiperazin-1-yl)but-2-enenitrile
CID 66606958
1-methyl-4-pent-2-en-3-ylpiperazine
CID 123450021
(E)-1-(aziridin-1-yl)pent-2-en-1-one
CID 131245090
ethane;1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 142979179
(E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 162736738
(E)-4-aminobut-2-enoyl chloride;hydrochloride
CID 87207724
(E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
CID 130533208

Frequently Asked Questions

What is the IUPAC name of acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine?
The IUPAC name of acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine (CID 142969803) is acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine.
What is the SMILES notation for acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine?
The canonical SMILES for acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine is C#C.C/C(Cl)=C(\C=C/CN)N1CCN(C)CC1.
What is the InChIKey of acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine?
The InChIKey is QBSGKNKFHXSMIB-VEVJROGOSA-N. The full InChI is InChI=1S/C11H20ClN3.C2H2/c1-10(12)11(4-3-5-13)15-8-6-14(2)7-9-15;1-2/h3-4H,5-9,13H2,1-2H3;1-2H/b4-3-,11-10-;.
What are the key properties of acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine?
acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine has a molecular weight of 255.79 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2Z,4Z)-5-chloro-4-(4-methylpiperazin-1-yl)hexa-2,4-dien-1-amine is sourced from PubChem (CID 142969803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).