1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate

C36H48Cl2N4O2 — CID 158338494

IUPAC1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate
SMILESCCC(C#Cc1cccc(Cl)c1)N1CCN(C(=O)OCC(C)(C)C)CC1.CCC(C#Cc1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C21H29ClN2O2.C15H19ClN2/c1-5-19(10-9-17-7-6-8-18(22)15-17)23-11-13-24(14-12-23)20(25)26-16-21(2,3)4;1-2-15(18-10-8-17-9-11-18)7-6-13-4-3-5-14(16)12-13/h6-8,15,19H,5,11-14,16H2,1-4H3;3-5,12,15,17H,2,8-11H2,1H3
InChIKeyGQWLYFCHGZSMRM-UHFFFAOYSA-N
MW639.71 g/mol
LogP6.65
Rot. Bonds5

About 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate

1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate (PubChem CID 158338494) has the molecular formula C36H48Cl2N4O2 and a molecular weight of 639.71 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate
PubChem CID158338494
Molecular FormulaC36H48Cl2N4O2
Molecular Weight639.71 g/mol
Exact Mass638.32
IUPAC Name1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate
SMILESCCC(C#Cc1cccc(Cl)c1)N1CCN(C(=O)OCC(C)(C)C)CC1.CCC(C#Cc1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C21H29ClN2O2.C15H19ClN2/c1-5-19(10-9-17-7-6-8-18(22)15-17)23-11-13-24(14-12-23)20(25)26-16-21(2,3)4;1-2-15(18-10-8-17-9-11-18)7-6-13-4-3-5-14(16)12-13/h6-8,15,19H,5,11-14,16H2,1-4H3;3-5,12,15,17H,2,8-11H2,1H3
InChIKeyGQWLYFCHGZSMRM-UHFFFAOYSA-N
XLogP6.65
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpropyl piperazine-1-carboxylate
CID 68583868
1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate
CID 87882076
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid
CID 174519473
(2,4-dichlorophenyl)methyl piperazine-1-carboxylate;hydrochloride
CID 69143909
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720606
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
1-chloro-3-[(3R)-3-phenylpent-1-ynyl]benzene
CID 138911197
2-(3-chlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82511839
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
1-(2,4-dichlorophenyl)-2-piperazin-1-ylbutan-1-one
CID 82136391

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate?
The IUPAC name of 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate (CID 158338494) is 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate?
The canonical SMILES for 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate is CCC(C#Cc1cccc(Cl)c1)N1CCN(C(=O)OCC(C)(C)C)CC1.CCC(C#Cc1cccc(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate?
The InChIKey is GQWLYFCHGZSMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2.C15H19ClN2/c1-5-19(10-9-17-7-6-8-18(22)15-17)23-11-13-24(14-12-23)20(25)26-16-21(2,3)4;1-2-15(18-10-8-17-9-11-18)7-6-13-4-3-5-14(16)12-13/h6-8,15,19H,5,11-14,16H2,1-4H3;3-5,12,15,17H,2,8-11H2,1H3.
What are the key properties of 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate?
1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate has a molecular weight of 639.71 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158338494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).